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PUBCHEM-ZINC02384606

 MMsINC code: MMs02886388
Type: Neutral
Formula: C9H10O4
SMILES:   O1C=CC(=O)C(OC(=O)CC)=C1C
InChI:   InChI=1/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.85442  SlogP: 1.2841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667465  Sterimol/B1: 2.45115  Sterimol/B2: 3.48633  Sterimol/B3: 3.82494
  Sterimol/B4: 4.72632  Sterimol/L: 12.1897 
 
 Surface and Volume Properties
  Accessible surface: 377.274  Positive charged surface: 208.58  Negative charged surface: 168.694  Volume: 169.25
  Hydrophobic surface: 291.815  Hydrophilic surface: 85.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.