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PUBCHEM-ZINC06469430

 MMsINC code: MMs03750983
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(O)CCC1CC3=O)C
InChI:   InChI=1/C19H30O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13+,14-,16+,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.57505  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140483  Sterimol/B1: 2.30182  Sterimol/B2: 3.75651  Sterimol/B3: 5.07826
  Sterimol/B4: 5.1615  Sterimol/L: 13.9008 
 
 Surface and Volume Properties
  Accessible surface: 492.85  Positive charged surface: 377.931  Negative charged surface: 114.919  Volume: 306.625
  Hydrophobic surface: 359.224  Hydrophilic surface: 133.626
 
 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.