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NCID-ZINC05462697

 MMsINC code: MMs02464282
Type: Neutral
Formula: C14H13NO4
SMILES:   O1\C(=C/Nc2ccccc2)\C(=O)\C(=C(\OC)/C)\C1=O
InChI:   InChI=1/C14H13NO4/c1-9(18-2)12-13(16)11(19-14(12)17)8-15-10-6-4-3-5-7-10/h3-8,15H,1-2H3/b11-8+,12-9+

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Potential Energy
Epot(MMFF94)=78.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.261 g/mol  logS: -3.33721  SlogP: 1.9862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0139562  Sterimol/B1: 2.12621  Sterimol/B2: 3.3843  Sterimol/B3: 3.90389
  Sterimol/B4: 5.40771  Sterimol/L: 15.6014 
 
 Surface and Volume Properties
  Accessible surface: 486.142  Positive charged surface: 288.787  Negative charged surface: 197.355  Volume: 240.375
  Hydrophobic surface: 382.231  Hydrophilic surface: 103.911
 
 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.