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PUBCHEM-ZINC05923061

 MMsINC code: MMs03444880
Type: Neutral
Formula: C10H14ClN
SMILES:   Clc1ccc(cc1)CC(N)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/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.682 g/mol  logS: -2.37454  SlogP: 2.61977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100248  Sterimol/B1: 2.29236  Sterimol/B2: 3.53962  Sterimol/B3: 3.7404
  Sterimol/B4: 4.02209  Sterimol/L: 13.5627 
 
 Surface and Volume Properties
  Accessible surface: 396.208  Positive charged surface: 223.297  Negative charged surface: 172.911  Volume: 189
  Hydrophobic surface: 335.126  Hydrophilic surface: 61.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03444881
PUBCHEM-ZINC05923061