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AURORAFEINCHEMIE-ZINC02552278

 MMsINC code: MMs00454580
Type: Neutral
Formula: C19H13ClN2O2
SMILES:   Clc1ccc(N2C(=Cc3noc(c3C2=O)C)c2ccccc2)cc1
InChI:   InChI=1/C19H13ClN2O2/c1-12-18-16(21-24-12)11-17(13-5-3-2-4-6-13)22(19(18)23)15-9-7-14(20)8-10-15/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.778 g/mol  logS: -5.5575  SlogP: 4.79492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105419  Sterimol/B1: 3.43309  Sterimol/B2: 3.67262  Sterimol/B3: 5.63119
  Sterimol/B4: 5.68767  Sterimol/L: 14.1204 
 
 Surface and Volume Properties
  Accessible surface: 532.223  Positive charged surface: 248.563  Negative charged surface: 283.66  Volume: 302.125
  Hydrophobic surface: 468.083  Hydrophilic surface: 64.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.