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PUBCHEM-ZINC05907276

 MMsINC code: MMs03439132
Type: Neutral
Formula: C11H16ClN
SMILES:   Clc1ccc(cc1)CNC(CC)C
InChI:   InChI=1/C11H16ClN/c1-3-9(2)13-8-10-4-6-11(12)7-5-10/h4-7,9,13H,3,8H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.709 g/mol  logS: -2.71586  SlogP: 3.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824436  Sterimol/B1: 2.08309  Sterimol/B2: 2.79777  Sterimol/B3: 3.60769
  Sterimol/B4: 5.89123  Sterimol/L: 13.4525 
 
 Surface and Volume Properties
  Accessible surface: 428.164  Positive charged surface: 247.846  Negative charged surface: 180.318  Volume: 207
  Hydrophobic surface: 370.936  Hydrophilic surface: 57.228
 
 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


MMs03439133
PUBCHEM-ZINC05907276