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ASINEX-ZINC00451963

 MMsINC code: MMs00135346
Type: Neutral
Formula: C14H12Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1ccncc1)C
InChI:   InChI=1/C14H12Cl2N2O2/c1-9(14(19)18-11-4-6-17-7-5-11)20-13-3-2-10(15)8-12(13)16/h2-9H,1H3,(H,17,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=81.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.168 g/mol  logS: -3.96934  SlogP: 3.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066116  Sterimol/B1: 2.25419  Sterimol/B2: 2.65492  Sterimol/B3: 5.06084
  Sterimol/B4: 6.18918  Sterimol/L: 16.5914 
 
 Surface and Volume Properties
  Accessible surface: 521.178  Positive charged surface: 261.922  Negative charged surface: 259.255  Volume: 269.5
  Hydrophobic surface: 448.081  Hydrophilic surface: 73.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.