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IBS-ZINC00500345

 MMsINC code: MMs01740905
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1ccc(NC(=O)NC2CCCC2Cc2occc2)cc1
InChI:   InChI=1/C17H19ClN2O2/c18-13-6-8-14(9-7-13)19-17(21)20-16-5-1-3-12(16)11-15-4-2-10-22-15/h2,4,6-10,12,16H,1,3,5,11H2,(H2,19,20,21)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -4.5739  SlogP: 4.46587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698135  Sterimol/B1: 2.3058  Sterimol/B2: 3.53287  Sterimol/B3: 4.26145
  Sterimol/B4: 7.64392  Sterimol/L: 18.7819 
 
 Surface and Volume Properties
  Accessible surface: 580.104  Positive charged surface: 326.355  Negative charged surface: 253.749  Volume: 301.25
  Hydrophobic surface: 520.579  Hydrophilic surface: 59.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.