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ENAMINE-ZINC02616015

MMsINC code: MMs01252395

Type: Ionized
Formula: C16H19ClNO+
SMILES:   Clc1ccc(cc1)CC[NH2+]CC(O)c1ccccc1
InChI:   InChI=1/C16H18ClNO/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.787 g/mol  logS: -3.46211  SlogP: 2.27497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578216  Sterimol/B1: 2.59592  Sterimol/B2: 3.40706  Sterimol/B3: 4.48655
  Sterimol/B4: 4.63877  Sterimol/L: 18.1296 
 
 Surface and Volume Properties
  Accessible surface: 547.893  Positive charged surface: 321.569  Negative charged surface: 226.324  Volume: 282.625
  Hydrophobic surface: 483.482  Hydrophilic surface: 64.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01252394
ENAMINE-ZINC02616015