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NCID-ZINC04683735

 MMsINC code: MMs02393173
Type: Neutral
Formula: C18H30O2
SMILES:   OC1CCC2C3C(C4C(CC(O)CC4)CC3)CCC12C
InChI:   InChI=1/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.436 g/mol  logS: -4.1372  SlogP: 3.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282738  Sterimol/B1: 2.22457  Sterimol/B2: 4.24276  Sterimol/B3: 4.57562
  Sterimol/B4: 6.01075  Sterimol/L: 12.0493 
 
 Surface and Volume Properties
  Accessible surface: 478.946  Positive charged surface: 379.128  Negative charged surface: 99.8179  Volume: 292.625
  Hydrophobic surface: 370.736  Hydrophilic surface: 108.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.