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PUBCHEM-ZINC01633211

 MMsINC code: MMs02817059
Type: Ionized
Formula: C12H9O5-
SMILES:   O=C(CC(=O)\C=C(\O)/C(=O)[O-])c1ccccc1
InChI:   InChI=1/C12H10O5/c13-9(7-11(15)12(16)17)6-10(14)8-4-2-1-3-5-8/h1-5,7,15H,6H2,(H,16,17)/p-1/b11-7+

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Potential Energy
Epot(MMFF94)=43.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.199 g/mol  logS: -2.33925  SlogP: 0.0203  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720871  Sterimol/B1: 3.30548  Sterimol/B2: 3.32677  Sterimol/B3: 3.78267
  Sterimol/B4: 4.91587  Sterimol/L: 13.7932 
 
 Surface and Volume Properties
  Accessible surface: 428.148  Positive charged surface: 189.29  Negative charged surface: 238.857  Volume: 207.75
  Hydrophobic surface: 246.271  Hydrophilic surface: 181.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02817057
PUBCHEM-ZINC01633211