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NCID-ZINC01566263

 MMsINC code: MMs02227624
Type: Neutral
Formula: C17H15NO4
SMILES:   O1CC2=C(C=C3N(Cc4c3cccc4)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C17H15NO4/c1-2-17(21)13-7-14-11-6-4-3-5-10(11)8-18(14)15(19)12(13)9-22-16(17)20/h3-7,21H,2,8-9H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -3.67608  SlogP: 1.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491188  Sterimol/B1: 2.49853  Sterimol/B2: 2.77393  Sterimol/B3: 3.998
  Sterimol/B4: 7.00994  Sterimol/L: 14.2758 
 
 Surface and Volume Properties
  Accessible surface: 488.133  Positive charged surface: 292.239  Negative charged surface: 195.894  Volume: 269.125
  Hydrophobic surface: 334.794  Hydrophilic surface: 153.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.