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CHEMDIV-ZINC00430434

 MMsINC code: MMs00853527
Type: Neutral
Formula: C15H15ClN2O3
SMILES:   Clc1cc(NC(=O)c2cccnc2OCC)ccc1OC
InChI:   InChI=1/C15H15ClN2O3/c1-3-21-15-11(5-4-8-17-15)14(19)18-10-6-7-13(20-2)12(16)9-10/h4-9H,3H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.749 g/mol  logS: -3.57025  SlogP: 3.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249732  Sterimol/B1: 2.04011  Sterimol/B2: 2.46877  Sterimol/B3: 4.08172
  Sterimol/B4: 8.83333  Sterimol/L: 15.8622 
 
 Surface and Volume Properties
  Accessible surface: 553.937  Positive charged surface: 365.121  Negative charged surface: 188.816  Volume: 278.625
  Hydrophobic surface: 478.936  Hydrophilic surface: 75.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.