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PUBCHEM-ZINC04654797

 MMsINC code: MMs03147380
Type: Ionized
Formula: C9H9O4-
SMILES:   OC1C(=CC=CC1O)\C=C\C(=O)[O-]
InChI:   InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=27.2909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.167 g/mol  logS: -1.11764  SlogP: -1.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109556  Sterimol/B1: 2.5342  Sterimol/B2: 2.81881  Sterimol/B3: 3.45216
  Sterimol/B4: 5.69355  Sterimol/L: 11.7368 
 
 Surface and Volume Properties
  Accessible surface: 363.664  Positive charged surface: 190.997  Negative charged surface: 172.667  Volume: 163.5
  Hydrophobic surface: 162.909  Hydrophilic surface: 200.755
 
 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:


MMs03147379
PUBCHEM-ZINC04654797