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PUBCHEM-ZINC05921914

 MMsINC code: MMs03444244
Type: Neutral
Formula: C29H44O2
SMILES:   OC1CC2=CC(=O)C=3C4CCC(C(\C=C/C(C(C)C)CC)C)C4(CCC=3C2(CC1)C)C
InChI:   InChI=1/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-24,30H,7,10-16H2,1-6H3/b9-8-/t19-,20+,22+,23+,24+,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.669 g/mol  logS: -9.75824  SlogP: 7.044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134485  Sterimol/B1: 3.57955  Sterimol/B2: 4.86977  Sterimol/B3: 5.15803
  Sterimol/B4: 6.23078  Sterimol/L: 17.1113 
 
 Surface and Volume Properties
  Accessible surface: 649.708  Positive charged surface: 478.306  Negative charged surface: 171.402  Volume: 454.125
  Hydrophobic surface: 500.17  Hydrophilic surface: 149.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.