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PUBCHEM-ZINC05923061

 MMsINC code: MMs03444881
Type: Ionized
Formula: C10H15ClN+
SMILES:   Clc1ccc(cc1)CC([NH3+])CC
InChI:   InChI=1/C10H14ClN/c1-2-10(12)7-8-3-5-9(11)6-4-8/h3-6,10H,2,7,12H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.69 g/mol  logS: -2.35015  SlogP: 1.90297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116826  Sterimol/B1: 2.79458  Sterimol/B2: 3.44794  Sterimol/B3: 3.83549
  Sterimol/B4: 4.00305  Sterimol/L: 13.7285 
 
 Surface and Volume Properties
  Accessible surface: 403.329  Positive charged surface: 244.021  Negative charged surface: 159.308  Volume: 193.375
  Hydrophobic surface: 335.353  Hydrophilic surface: 67.976
 
 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:


MMs03444880
PUBCHEM-ZINC05923061