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NCID-ZINC05085143

 MMsINC code: MMs02438618
Type: Neutral
Formula: C14H16O3
SMILES:   OC1CC2CCC(c3c2c1ccc3)CC(O)=O
InChI:   InChI=1/C14H16O3/c15-12-6-9-5-4-8(7-13(16)17)10-2-1-3-11(12)14(9)10/h1-3,8-9,12,15H,4-7H2,(H,16,17)/t8-,9+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.279 g/mol  logS: -2.38273  SlogP: 2.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102041  Sterimol/B1: 2.55685  Sterimol/B2: 3.11499  Sterimol/B3: 3.22185
  Sterimol/B4: 7.28116  Sterimol/L: 12.8909 
 
 Surface and Volume Properties
  Accessible surface: 425.982  Positive charged surface: 283.102  Negative charged surface: 142.879  Volume: 222.625
  Hydrophobic surface: 289.289  Hydrophilic surface: 136.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02438619
NCID-ZINC05085143