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ENAMINE-ZINC03190503

 MMsINC code: MMs01300974
Type: Neutral
Formula: C17H16Cl2N2O3
SMILES:   Clc1cc(NC(=O)N(CC)c2cc3OCCOc3cc2)ccc1Cl
InChI:   InChI=1/C17H16Cl2N2O3/c1-2-21(12-4-6-15-16(10-12)24-8-7-23-15)17(22)20-11-3-5-13(18)14(19)9-11/h3-6,9-10H,2,7-8H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.232 g/mol  logS: -5.19145  SlogP: 4.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691532  Sterimol/B1: 2.46714  Sterimol/B2: 3.53844  Sterimol/B3: 4.14866
  Sterimol/B4: 8.13708  Sterimol/L: 17.7173 
 
 Surface and Volume Properties
  Accessible surface: 594.574  Positive charged surface: 332.271  Negative charged surface: 262.303  Volume: 318.625
  Hydrophobic surface: 529.229  Hydrophilic surface: 65.345
 
 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.