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PUBCHEM-ZINC06575565

 MMsINC code: MMs03805106
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)CC(CCC(O)=O)c1ccccc1
InChI:   InChI=1/C12H14O4/c13-11(14)7-6-10(8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.25176  SlogP: 2.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159988  Sterimol/B1: 2.34815  Sterimol/B2: 3.5275  Sterimol/B3: 3.89138
  Sterimol/B4: 7.20969  Sterimol/L: 13.0758 
 
 Surface and Volume Properties
  Accessible surface: 431.402  Positive charged surface: 257.823  Negative charged surface: 173.579  Volume: 211.5
  Hydrophobic surface: 248.909  Hydrophilic surface: 182.493
 
 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


MMs03805107
PUBCHEM-ZINC06575565