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PUBCHEM-ZINC04095903

 MMsINC code: MMs03089613
Type: Ionized
Formula: C7H7O5-
SMILES:   OC1C(O)C=C(CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)/p-1/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.128 g/mol  logS: -0.31927  SlogP: -2.6427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182251  Sterimol/B1: 2.84969  Sterimol/B2: 3.00266  Sterimol/B3: 3.04603
  Sterimol/B4: 5.16905  Sterimol/L: 9.22075 
 
 Surface and Volume Properties
  Accessible surface: 322.538  Positive charged surface: 172.323  Negative charged surface: 150.215  Volume: 140.125
  Hydrophobic surface: 91.9692  Hydrophilic surface: 230.5688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03089612
PUBCHEM-ZINC04095903