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PUBCHEM-ZINC06091262

 MMsINC code: MMs03537247
Type: Ionized
Formula: C9H9O5-
SMILES:   Oc1c(O)cc(cc1O)CCC(=O)[O-]
InChI:   InChI=1/C9H10O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,10-11,14H,1-2H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.166 g/mol  logS: -0.47227  SlogP: -0.51413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720753  Sterimol/B1: 2.5335  Sterimol/B2: 3.18004  Sterimol/B3: 3.5806
  Sterimol/B4: 5.40029  Sterimol/L: 12.1054 
 
 Surface and Volume Properties
  Accessible surface: 372.981  Positive charged surface: 207.783  Negative charged surface: 165.199  Volume: 168.75
  Hydrophobic surface: 148.952  Hydrophilic surface: 224.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03537246
PUBCHEM-ZINC06091262