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PUBCHEM-ZINC00437522

 MMsINC code: MMs02683512
Type: Neutral
Formula: C14H15NO4
SMILES:   o1nc(-c2ccc(OCC)cc2)c(c1)C(OCC)=O
InChI:   InChI=1/C14H15NO4/c1-3-17-11-7-5-10(6-8-11)13-12(9-19-15-13)14(16)18-4-2/h5-9H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -3.51294  SlogP: 2.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273004  Sterimol/B1: 2.73361  Sterimol/B2: 2.80331  Sterimol/B3: 3.099
  Sterimol/B4: 7.07646  Sterimol/L: 15.4013 
 
 Surface and Volume Properties
  Accessible surface: 512.722  Positive charged surface: 311.903  Negative charged surface: 200.818  Volume: 247.375
  Hydrophobic surface: 404.629  Hydrophilic surface: 108.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.