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PUBCHEM-ZINC03869254

 MMsINC code: MMs03078371
Type: Ionized
Formula: C7H7O5-
SMILES:   OC1C(O)CC(=CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.128 g/mol  logS: -0.31927  SlogP: -2.6427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222458  Sterimol/B1: 2.49696  Sterimol/B2: 2.59759  Sterimol/B3: 3.83111
  Sterimol/B4: 5.16395  Sterimol/L: 9.15095 
 
 Surface and Volume Properties
  Accessible surface: 322.68  Positive charged surface: 164.517  Negative charged surface: 158.163  Volume: 139.375
  Hydrophobic surface: 99.2489  Hydrophilic surface: 223.4311
 
 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:


MMs03078370
PUBCHEM-ZINC03869254