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PUBCHEM-ZINC06092932

 MMsINC code: MMs03539120
Type: Ionized
Formula: C9H14ClN2+
SMILES:   Clc1ccc(cc1)CC(N)C[NH3+]
InChI:   InChI=1/C9H13ClN2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5-6,11-12H2/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.678 g/mol  logS: -1.51253  SlogP: 0.45167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107889  Sterimol/B1: 2.42426  Sterimol/B2: 2.78035  Sterimol/B3: 3.55646
  Sterimol/B4: 4.81722  Sterimol/L: 13.2438 
 
 Surface and Volume Properties
  Accessible surface: 395.47  Positive charged surface: 252.016  Negative charged surface: 143.454  Volume: 183.5
  Hydrophobic surface: 282.147  Hydrophilic surface: 113.323
 
 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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Parent related molecule:


MMs03539119
PUBCHEM-ZINC06092932