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PUBCHEM-ZINC02382742

 MMsINC code: MMs02886174
Type: Ionized
Formula: C10H11O5-
SMILES:   OC=1CC(CC(=O)C=1C(=O)CC)C(=O)[O-]
InChI:   InChI=1/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,12H,2-4H2,1H3,(H,14,15)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=8.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.193 g/mol  logS: -0.57731  SlogP: -0.4934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484982  Sterimol/B1: 2.81649  Sterimol/B2: 2.95015  Sterimol/B3: 3.7575
  Sterimol/B4: 4.48489  Sterimol/L: 12.9462 
 
 Surface and Volume Properties
  Accessible surface: 389.329  Positive charged surface: 222.115  Negative charged surface: 167.214  Volume: 183.25
  Hydrophobic surface: 194.808  Hydrophilic surface: 194.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02886166
PUBCHEM-ZINC02382742