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PUBCHEM-ZINC06057672

 MMsINC code: MMs03517074
Type: Neutral
Formula: C15H19Cl2NO
SMILES:   Clc1cc(ccc1Cl)C1NCCC2(O)C1CCCC2
InChI:   InChI=1/C15H19Cl2NO/c16-12-5-4-10(9-13(12)17)14-11-3-1-2-6-15(11,19)7-8-18-14/h4-5,9,11,14,18-19H,1-3,6-8H2/t11-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5439 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: 0.170027  Sterimol/B1: 2.49427  Sterimol/B2: 3.89437  Sterimol/B3: 4.38637
  Sterimol/B4: 5.60508  Sterimol/L: 13.2487 
 
 Surface and Volume Properties
  Accessible surface: 478.401  Positive charged surface: 275.318  Negative charged surface: 203.083  Volume: 273.75
  Hydrophobic surface: 423.517  Hydrophilic surface: 54.884
 
 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


MMs03517075
PUBCHEM-ZINC06057672