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PUBCHEM-ZINC02033659

 MMsINC code: MMs02860106
Type: Neutral
Formula: C11H12O4
SMILES:   OC(=O)c1ccc(cc1)CC(C(O)=O)C
InChI:   InChI=1/C11H12O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.46884  SlogP: 1.64797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740167  Sterimol/B1: 2.35779  Sterimol/B2: 2.38513  Sterimol/B3: 3.9513
  Sterimol/B4: 5.06043  Sterimol/L: 13.9786 
 
 Surface and Volume Properties
  Accessible surface: 404.139  Positive charged surface: 235.624  Negative charged surface: 168.515  Volume: 195
  Hydrophobic surface: 200.181  Hydrophilic surface: 203.958
 
 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


MMs02860107
PUBCHEM-ZINC02033659