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PUBCHEM-ZINC03622101

 MMsINC code: MMs03024544
Type: Ionized
Formula: C10H15ClN+
SMILES:   Clc1cc(ccc1)C(C([NH3+])C)C
InChI:   InChI=1/C10H14ClN/c1-7(8(2)12)9-4-3-5-10(11)6-9/h3-8H,12H2,1-2H3/p+1/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.69 g/mol  logS: -2.35015  SlogP: 2.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236043  Sterimol/B1: 1.99566  Sterimol/B2: 2.95267  Sterimol/B3: 5.2681
  Sterimol/B4: 5.60656  Sterimol/L: 11.2117 
 
 Surface and Volume Properties
  Accessible surface: 394.066  Positive charged surface: 239.904  Negative charged surface: 154.162  Volume: 192.25
  Hydrophobic surface: 307.049  Hydrophilic surface: 87.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03024543
PUBCHEM-ZINC03622101