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PUBCHEM-ZINC01853735

 MMsINC code: MMs02827209
Type: Neutral
Formula: C14H18O3
SMILES:   O1CC1(CCCCCc1ccccc1)C(O)=O
InChI:   InChI=1/C14H18O3/c15-13(16)14(11-17-14)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -3.45466  SlogP: 2.64307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06578  Sterimol/B1: 3.41774  Sterimol/B2: 3.77505  Sterimol/B3: 3.91821
  Sterimol/B4: 4.44806  Sterimol/L: 15.9272 
 
 Surface and Volume Properties
  Accessible surface: 495.356  Positive charged surface: 299.535  Negative charged surface: 195.821  Volume: 239.625
  Hydrophobic surface: 389.703  Hydrophilic surface: 105.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02827210
PUBCHEM-ZINC01853735