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IBS-ZINC02139071

 MMsINC code: MMs01794500
Type: Ionized
Formula: C15H21ClNO+
SMILES:   Clc1ccc(cc1)C1[NH2+]CCC2(O)C1CCCC2
InChI:   InChI=1/C15H20ClNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2/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)=39.7337 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: 0.254351  Sterimol/B1: 3.14034  Sterimol/B2: 4.60794  Sterimol/B3: 4.79556
  Sterimol/B4: 5.32589  Sterimol/L: 13.051 
 
 Surface and Volume Properties
  Accessible surface: 472.709  Positive charged surface: 325.565  Negative charged surface: 147.145  Volume: 264.75
  Hydrophobic surface: 409.702  Hydrophilic surface: 63.007
 
 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:


MMs01794499
IBS-ZINC02139071