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NCID-ZINC01601713

 MMsINC code: MMs02254595
Type: Neutral
Formula: C20H15NO4
SMILES:   O=C1c2c3c(ccc2-c2ccccc2)C(=O)N(C=C3CC1=O)CCO
InChI:   InChI=1/C20H15NO4/c22-9-8-21-11-13-10-16(23)19(24)18-14(12-4-2-1-3-5-12)6-7-15(17(13)18)20(21)25/h1-7,11,22H,8-10H2

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Potential Energy
Epot(MMFF94)=109.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.343 g/mol  logS: -4.72044  SlogP: 2.2981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541587  Sterimol/B1: 2.93345  Sterimol/B2: 3.23676  Sterimol/B3: 4.19853
  Sterimol/B4: 5.97585  Sterimol/L: 16.4317 
 
 Surface and Volume Properties
  Accessible surface: 541.232  Positive charged surface: 337.167  Negative charged surface: 201.458  Volume: 304.125
  Hydrophobic surface: 402.97  Hydrophilic surface: 138.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.