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PUBCHEM-ZINC03704307

 MMsINC code: MMs03050463
Type: Neutral
Formula: C11H14ClN
SMILES:   Clc1cc(ccc1)C1NCC(C1)C
InChI:   InChI=1/C11H14ClN/c1-8-5-11(13-7-8)9-3-2-4-10(12)6-9/h2-4,6,8,11,13H,5,7H2,1H3/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.693 g/mol  logS: -2.61382  SlogP: 3.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977514  Sterimol/B1: 2.49188  Sterimol/B2: 3.17084  Sterimol/B3: 3.82126
  Sterimol/B4: 5.27482  Sterimol/L: 12.4259 
 
 Surface and Volume Properties
  Accessible surface: 403.628  Positive charged surface: 234.876  Negative charged surface: 168.752  Volume: 195.75
  Hydrophobic surface: 363.119  Hydrophilic surface: 40.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03050464
PUBCHEM-ZINC03704307