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IBS-ZINC05030752

 MMsINC code: MMs01915956
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9597 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: 0.159773  Sterimol/B1: 2.60374  Sterimol/B2: 3.84728  Sterimol/B3: 4.35831
  Sterimol/B4: 5.57126  Sterimol/L: 13.2529 
 
 Surface and Volume Properties
  Accessible surface: 475.126  Positive charged surface: 263.872  Negative charged surface: 211.254  Volume: 272.25
  Hydrophobic surface: 424.907  Hydrophilic surface: 50.219
 
 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


MMs01915957
IBS-ZINC05030752