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PUBCHEM-ZINC00228279

 MMsINC code: MMs02642587
Type: Neutral
Formula: C12H11NO4
SMILES:   o1nc(-c2cc(O)ccc2)c(c1)C(OCC)=O
InChI:   InChI=1/C12H11NO4/c1-2-16-12(15)10-7-17-13-11(10)8-4-3-5-9(14)6-8/h3-7,14H,2H2,1H3

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Potential Energy
Epot(MMFF94)=51.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.7734  SlogP: 2.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461377  Sterimol/B1: 2.80031  Sterimol/B2: 3.26299  Sterimol/B3: 3.47894
  Sterimol/B4: 5.95642  Sterimol/L: 14.0302 
 
 Surface and Volume Properties
  Accessible surface: 450.346  Positive charged surface: 253.069  Negative charged surface: 197.277  Volume: 213.625
  Hydrophobic surface: 321.645  Hydrophilic surface: 128.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.