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CHEMDIV-ZINC03583832

 MMsINC code: MMs00910947
Type: Neutral
Formula: C24H15ClN2O3
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(cc1)-c1ccc(cc1)C#N)=O
InChI:   InChI=1/C24H15ClN2O3/c1-15-22(23(27-30-15)20-4-2-3-5-21(20)25)24(28)29-19-12-10-18(11-13-19)17-8-6-16(14-26)7-9-17/h2-13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.848 g/mol  logS: -8.36546  SlogP: 6.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315035  Sterimol/B1: 2.11221  Sterimol/B2: 2.69809  Sterimol/B3: 4.55613
  Sterimol/B4: 10.3496  Sterimol/L: 19.5211 
 
 Surface and Volume Properties
  Accessible surface: 668.327  Positive charged surface: 281.998  Negative charged surface: 376.302  Volume: 377.75
  Hydrophobic surface: 541.137  Hydrophilic surface: 127.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.