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NCID-ZINC01676285

 MMsINC code: MMs02311508
Type: Neutral
Formula: C9H11ClN2O2
SMILES:   ClCCOC(=O)NNc1ccccc1
InChI:   InChI=1/C9H11ClN2O2/c10-6-7-14-9(13)12-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.652 g/mol  logS: -2.12636  SlogP: 1.9785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159997  Sterimol/B1: 2.44206  Sterimol/B2: 3.45886  Sterimol/B3: 3.67751
  Sterimol/B4: 4.43443  Sterimol/L: 14.1094 
 
 Surface and Volume Properties
  Accessible surface: 426.58  Positive charged surface: 228.428  Negative charged surface: 198.153  Volume: 195
  Hydrophobic surface: 284.885  Hydrophilic surface: 141.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.