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PUBCHEM-ZINC04096478

 MMsINC code: MMs03089940
Type: Ionized
Formula: C7H7O4-
SMILES:   OC1(C=CC=CC1O)C(=O)[O-]
InChI:   InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=36.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.129 g/mol  logS: -0.60223  SlogP: -2.0457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278694  Sterimol/B1: 3.16017  Sterimol/B2: 3.62903  Sterimol/B3: 3.97872
  Sterimol/B4: 4.00747  Sterimol/L: 9.47389 
 
 Surface and Volume Properties
  Accessible surface: 305.76  Positive charged surface: 148.085  Negative charged surface: 157.674  Volume: 131.875
  Hydrophobic surface: 135.772  Hydrophilic surface: 169.988
 
 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:


MMs03089939
PUBCHEM-ZINC04096478