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AURORAFEINCHEMIE-ZINC06666740

 MMsINC code: MMs00479129
Type: Neutral
Formula: C14H11NO4
SMILES:   O1C2=C(C(O)=CC1=O)C(=O)N(c1cc(ccc12)C)C
InChI:   InChI=1/C14H11NO4/c1-7-3-4-8-9(5-7)15(2)14(18)12-10(16)6-11(17)19-13(8)12/h3-6,16H,1-2H3

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Potential Energy
Epot(MMFF94)=75.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.245 g/mol  logS: -3.71538  SlogP: 1.68122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117755  Sterimol/B1: 2.10281  Sterimol/B2: 2.51211  Sterimol/B3: 4.37523
  Sterimol/B4: 5.71344  Sterimol/L: 13.0457 
 
 Surface and Volume Properties
  Accessible surface: 444.949  Positive charged surface: 279.158  Negative charged surface: 165.792  Volume: 227.375
  Hydrophobic surface: 309.462  Hydrophilic surface: 135.487
 
 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.