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ENAMINE-ZINC02650120

 MMsINC code: MMs01274811
Type: Ionized
Formula: C11H16ClN2O+
SMILES:   Clc1ccc(cc1)CNC(=O)C[NH2+]CC
InChI:   InChI=1/C11H15ClN2O/c1-2-13-8-11(15)14-7-9-3-5-10(12)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.715 g/mol  logS: -2.33506  SlogP: 0.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629421  Sterimol/B1: 3.5202  Sterimol/B2: 3.65444  Sterimol/B3: 3.6545
  Sterimol/B4: 3.84138  Sterimol/L: 16.8163 
 
 Surface and Volume Properties
  Accessible surface: 484.711  Positive charged surface: 301.545  Negative charged surface: 183.166  Volume: 224.5
  Hydrophobic surface: 370.865  Hydrophilic surface: 113.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01274810
ENAMINE-ZINC02650120