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PUBCHEM-ZINC03733373

 MMsINC code: MMs03062132
Type: Neutral
Formula: C13H18ClN
SMILES:   Clc1ccc(cc1)CC1NCCC1CC
InChI:   InChI=1/C13H18ClN/c1-2-11-7-8-15-13(11)9-10-3-5-12(14)6-4-10/h3-6,11,13,15H,2,7-9H2,1H3/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.747 g/mol  logS: -3.19051  SlogP: 3.27057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108641  Sterimol/B1: 2.22598  Sterimol/B2: 2.70003  Sterimol/B3: 3.67784
  Sterimol/B4: 6.18459  Sterimol/L: 14.0818 
 
 Surface and Volume Properties
  Accessible surface: 445.126  Positive charged surface: 274.448  Negative charged surface: 170.679  Volume: 232.25
  Hydrophobic surface: 408.668  Hydrophilic surface: 36.458
 
 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


MMs03062133
PUBCHEM-ZINC03733373