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PUBCHEM-ZINC00330125

 MMsINC code: MMs02656377
Type: Neutral
Formula: C10H10O4
SMILES:   O(C(=O)c1cc(ccc1)C(O)=O)CC
InChI:   InChI=1/C10H10O4/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -2.06322  SlogP: 1.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119243  Sterimol/B1: 2.37535  Sterimol/B2: 2.37598  Sterimol/B3: 4.21442
  Sterimol/B4: 4.24771  Sterimol/L: 14.2367 
 
 Surface and Volume Properties
  Accessible surface: 403.634  Positive charged surface: 244.264  Negative charged surface: 159.37  Volume: 179.875
  Hydrophobic surface: 244.984  Hydrophilic surface: 158.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02656378
PUBCHEM-ZINC00330125