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PUBCHEM-ZINC01530463

 MMsINC code: MMs02813344
Type: Neutral
Formula: C16H16Cl2N2O3
SMILES:   Clc1cc(cc(Cl)c1OCCCc1onc(c1)C)C=1OCCN=1
InChI:   InChI=1/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.221 g/mol  logS: -4.67298  SlogP: 4.07819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177522  Sterimol/B1: 2.6151  Sterimol/B2: 3.51775  Sterimol/B3: 3.95538
  Sterimol/B4: 5.51818  Sterimol/L: 19.9297 
 
 Surface and Volume Properties
  Accessible surface: 605.876  Positive charged surface: 344.305  Negative charged surface: 261.571  Volume: 311
  Hydrophobic surface: 543.5  Hydrophilic surface: 62.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.