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NCID-ZINC05665355

 MMsINC code: MMs02485778
Type: Neutral
Formula: C30H46O4
SMILES:   OC(=O)CCC1(C=2C(CCC1C(C)=C)C1(CCC(C(CC\C=C(/C(O)=O)\C)C)C1(C
C=2)C)C)C
InChI:   InChI=1/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23-,25-,28+,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.694 g/mol  logS: -9.52621  SlogP: 7.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760783  Sterimol/B1: 3.88749  Sterimol/B2: 4.60273  Sterimol/B3: 4.79132
  Sterimol/B4: 6.34636  Sterimol/L: 20.3805 
 
 Surface and Volume Properties
  Accessible surface: 741.561  Positive charged surface: 482.855  Negative charged surface: 258.707  Volume: 490.375
  Hydrophobic surface: 476.382  Hydrophilic surface: 265.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02485779
NCID-ZINC05665355