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NCID-ZINC05103854

 MMsINC code: MMs02440193
Type: Neutral
Formula: C30H44O3
SMILES:   O(C(=O)C)C1CC2=CC(=O)C=3C4CCC(C(\C=C/C(C(C)C)C)C)C4(CCC=3C2(
CC1)C)C
InChI:   InChI=1/C30H44O3/c1-18(2)19(3)8-9-20(4)24-10-11-25-28-26(13-15-30(24,25)7)29(6)14-12-23(33-21(5)31)16-22(29)17-27(28)32/h8-9,17-20,23-25H,10-16H2,1-7H3/b9-8-/t19-,20+,23-,24-,25-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.679 g/mol  logS: -9.86109  SlogP: 7.2247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107678  Sterimol/B1: 2.41849  Sterimol/B2: 3.29566  Sterimol/B3: 5.30731
  Sterimol/B4: 9.09057  Sterimol/L: 18.3679 
 
 Surface and Volume Properties
  Accessible surface: 702.764  Positive charged surface: 483.645  Negative charged surface: 219.12  Volume: 474.625
  Hydrophobic surface: 540.667  Hydrophilic surface: 162.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.