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PUBCHEM-ZINC03051364

 MMsINC code: MMs02986573
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(CCCC(O)=O)c1ccccc1
InChI:   InChI=1/C12H14O4/c13-11(14)8-4-7-10(12(15)16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.57161  SlogP: 2.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115178  Sterimol/B1: 2.63749  Sterimol/B2: 3.55812  Sterimol/B3: 4.0285
  Sterimol/B4: 5.53426  Sterimol/L: 14.5235 
 
 Surface and Volume Properties
  Accessible surface: 442.77  Positive charged surface: 268.343  Negative charged surface: 174.427  Volume: 212.75
  Hydrophobic surface: 265.465  Hydrophilic surface: 177.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02986574
PUBCHEM-ZINC03051364