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PUBCHEM-ZINC03733700

 MMsINC code: MMs03062457
Type: Neutral
Formula: C12H16ClN
SMILES:   Clc1cc(ccc1)CC1NCCC1C
InChI:   InChI=1/C12H16ClN/c1-9-5-6-14-12(9)8-10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3/t9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.72 g/mol  logS: -2.67529  SlogP: 2.88047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132366  Sterimol/B1: 2.34142  Sterimol/B2: 2.42108  Sterimol/B3: 4.50497
  Sterimol/B4: 5.84119  Sterimol/L: 12.2584 
 
 Surface and Volume Properties
  Accessible surface: 422.914  Positive charged surface: 261.887  Negative charged surface: 161.027  Volume: 213.75
  Hydrophobic surface: 388.542  Hydrophilic surface: 34.372
 
 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


MMs03062458
PUBCHEM-ZINC03733700