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SIAL-ZINC04533928

 MMsINC code: MMs03918947
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CCC2C3C(C4(C(CC(O)CC4)CC3)C)C(=O)CC12C
InChI:   InChI=1/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13+,14+,16+,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.8885  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225649  Sterimol/B1: 2.16139  Sterimol/B2: 3.93665  Sterimol/B3: 5.04878
  Sterimol/B4: 6.49964  Sterimol/L: 13.2531 
 
 Surface and Volume Properties
  Accessible surface: 489.074  Positive charged surface: 367.119  Negative charged surface: 121.955  Volume: 307.125
  Hydrophobic surface: 353.922  Hydrophilic surface: 135.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.