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AURORAFEINCHEMIE-ZINC00120261

 MMsINC code: MMs00445879
Type: Tautomer
Formula: C9H13ClN+
SMILES:   Clc1ccc(cc1)CC([NH3+])C
InChI:   InChI=1/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.663 g/mol  logS: -2.14838  SlogP: 1.51287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137553  Sterimol/B1: 2.96424  Sterimol/B2: 3.37556  Sterimol/B3: 3.54424
  Sterimol/B4: 3.83702  Sterimol/L: 12.4106 
 
 Surface and Volume Properties
  Accessible surface: 374.707  Positive charged surface: 222.853  Negative charged surface: 151.853  Volume: 174.375
  Hydrophobic surface: 299.68  Hydrophilic surface: 75.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00445878
AURORAFEINCHEMIE-ZINC00120261