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CHEMBRIDGE-ZINC02944602

 MMsINC code: MMs00742928
Type: Ionized
Formula: C15H21ClNO+
SMILES:   Clc1cc(ccc1)C1[NH2+]CCC2(O)C1CCCC2
InChI:   InChI=1/C15H20ClNO/c16-12-5-3-4-11(10-12)14-13-6-1-2-7-15(13,18)8-9-17-14/h3-5,10,13-14,17-18H,1-2,6-9H2/p+1/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.792 g/mol  logS: -3.32905  SlogP: 2.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226336  Sterimol/B1: 2.47079  Sterimol/B2: 4.12647  Sterimol/B3: 4.946
  Sterimol/B4: 5.95378  Sterimol/L: 12.6133 
 
 Surface and Volume Properties
  Accessible surface: 472.551  Positive charged surface: 311.546  Negative charged surface: 161.005  Volume: 264.5
  Hydrophobic surface: 409.098  Hydrophilic surface: 63.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00742927
CHEMBRIDGE-ZINC02944602