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ASINEX-ZINC04731375

 MMsINC code: MMs00366947
Type: Neutral
Formula: C15H19Cl2NO
SMILES:   Clc1cc(Cl)ccc1C1NCCC2(O)C1CCCC2
InChI:   InChI=1/C15H19Cl2NO/c16-10-4-5-11(13(17)9-10)14-12-3-1-2-6-15(12,19)7-8-18-14/h4-5,9,12,14,18-19H,1-3,6-8H2/t12-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.229 g/mol  logS: -4.08773  SlogP: 4.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383387  Sterimol/B1: 2.83814  Sterimol/B2: 4.80514  Sterimol/B3: 4.82296
  Sterimol/B4: 6.05234  Sterimol/L: 11.8425 
 
 Surface and Volume Properties
  Accessible surface: 463.969  Positive charged surface: 270.706  Negative charged surface: 193.264  Volume: 266
  Hydrophobic surface: 420.985  Hydrophilic surface: 42.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00366948
ASINEX-ZINC04731375