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PUBCHEM-ZINC02046524

 MMsINC code: MMs02865037
Type: Neutral
Formula: C13H18O3
SMILES:   OC(CCCC)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C13H18O3/c1-2-3-9-13(16,10-12(14)15)11-7-5-4-6-8-11/h4-8,16H,2-3,9-10H2,1H3,(H,14,15)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.59308  SlogP: 2.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219278  Sterimol/B1: 3.14476  Sterimol/B2: 3.91975  Sterimol/B3: 4.60754
  Sterimol/B4: 7.47537  Sterimol/L: 11.1448 
 
 Surface and Volume Properties
  Accessible surface: 446.5  Positive charged surface: 288.348  Negative charged surface: 158.152  Volume: 226.125
  Hydrophobic surface: 311.435  Hydrophilic surface: 135.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02865038
PUBCHEM-ZINC02046524