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PUBCHEM-ZINC01530543

 MMsINC code: MMs02813361
Type: Ionized
Formula: C8H9O4-
SMILES:   OC1(C(=O)[O-])C(=CC=CC1O)C
InChI:   InChI=1/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=49.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.156 g/mol  logS: -0.61918  SlogP: -1.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266107  Sterimol/B1: 2.93963  Sterimol/B2: 3.41939  Sterimol/B3: 4.47178
  Sterimol/B4: 5.01694  Sterimol/L: 8.9069 
 
 Surface and Volume Properties
  Accessible surface: 330.781  Positive charged surface: 174.394  Negative charged surface: 156.388  Volume: 152.25
  Hydrophobic surface: 174.928  Hydrophilic surface: 155.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02813360
PUBCHEM-ZINC01530543