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ENAMINE-ZINC06550262

 MMsINC code: MMs01671022
Type: Neutral
Formula: C16H19ClN2O2
SMILES:   Clc1ccc(cc1)COC(=O)CC(n1ccnc1)CCC
InChI:   InChI=1/C16H19ClN2O2/c1-2-3-15(19-9-8-18-12-19)10-16(20)21-11-13-4-6-14(17)7-5-13/h4-9,12,15H,2-3,10-11H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.793 g/mol  logS: -3.71959  SlogP: 4.3731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648991  Sterimol/B1: 2.54714  Sterimol/B2: 3.24416  Sterimol/B3: 3.89467
  Sterimol/B4: 7.32429  Sterimol/L: 18.252 
 
 Surface and Volume Properties
  Accessible surface: 570.037  Positive charged surface: 358.108  Negative charged surface: 211.929  Volume: 298
  Hydrophobic surface: 490.646  Hydrophilic surface: 79.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.