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PUBCHEM-ZINC05922821

 MMsINC code: MMs03444743
Type: Neutral
Formula: C14H24O2
SMILES:   OC(=O)C(CC)C=1CCC(CC=1)CC(C)C
InChI:   InChI=1/C14H24O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,15,16)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -4.3316  SlogP: 3.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107511  Sterimol/B1: 2.16822  Sterimol/B2: 3.42497  Sterimol/B3: 4.13889
  Sterimol/B4: 6.50994  Sterimol/L: 13.5677 
 
 Surface and Volume Properties
  Accessible surface: 474.277  Positive charged surface: 338.573  Negative charged surface: 135.704  Volume: 247.125
  Hydrophobic surface: 319.04  Hydrophilic surface: 155.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03444744
PUBCHEM-ZINC05922821