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PUBCHEM-ZINC06301166

 MMsINC code: MMs03665762
Type: Neutral
Formula: C18H15NO3
SMILES:   O1C(O)=C(c2c(cccc2)C1=O)\C=N\c1cc(C)c(cc1)C
InChI:   InChI=1/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-10-16-14-5-3-4-6-15(14)17(20)22-18(16)21/h3-10,21H,1-2H3/b19-10+

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Potential Energy
Epot(MMFF94)=96.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -5.35369  SlogP: 4.10294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319498  Sterimol/B1: 2.9293  Sterimol/B2: 3.55531  Sterimol/B3: 3.63943
  Sterimol/B4: 6.2443  Sterimol/L: 15.8176 
 
 Surface and Volume Properties
  Accessible surface: 535.599  Positive charged surface: 308.756  Negative charged surface: 226.843  Volume: 281.75
  Hydrophobic surface: 422.852  Hydrophilic surface: 112.747
 
 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.