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NCID-ZINC05838885

 MMsINC code: MMs02505158
Type: Neutral
Formula: C15H24O3
SMILES:   OC1CC(CC2C1(CC(=O)C=C2C)C)C(CO)C
InChI:   InChI=1/C15H24O3/c1-9-4-12(17)7-15(3)13(9)5-11(6-14(15)18)10(2)8-16/h4,10-11,13-14,16,18H,5-8H2,1-3H3/t10-,11-,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -1.76407  SlogP: 1.9273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117607  Sterimol/B1: 2.02386  Sterimol/B2: 3.15668  Sterimol/B3: 3.50413
  Sterimol/B4: 8.06428  Sterimol/L: 13.6924 
 
 Surface and Volume Properties
  Accessible surface: 457.969  Positive charged surface: 319.144  Negative charged surface: 138.825  Volume: 257.5
  Hydrophobic surface: 293.959  Hydrophilic surface: 164.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.