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KEYORGANICS-ZINC01383920

 MMsINC code: MMs02094968
Type: Neutral
Formula: C25H18ClNO3
SMILES:   Clc1ccc(cc1)CON1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O
InChI:   InChI=1/C25H18ClNO3/c26-15-11-9-14(10-12-15)13-30-27-24(28)22-20-16-5-1-2-6-17(16)21(23(22)25(27)29)19-8-4-3-7-18(19)20/h1-12,20-23H,13H2/t20-,21+,22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=169.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.876 g/mol  logS: -6.11564  SlogP: 4.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117989  Sterimol/B1: 2.36459  Sterimol/B2: 3.20212  Sterimol/B3: 4.91349
  Sterimol/B4: 8.46076  Sterimol/L: 18.6249 
 
 Surface and Volume Properties
  Accessible surface: 663.998  Positive charged surface: 317.071  Negative charged surface: 346.927  Volume: 374.5
  Hydrophobic surface: 572.298  Hydrophilic surface: 91.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.