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ASINEX-ZINC02688097

 MMsINC code: MMs00276300
Type: Neutral
Formula: C10H11Cl3N2O2
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1occc1)NCC=C
InChI:   InChI=1/C10H11Cl3N2O2/c1-2-5-14-9(10(11,12)13)15-8(16)7-4-3-6-17-7/h2-4,6,9,14H,1,5H2,(H,15,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.569 g/mol  logS: -3.83424  SlogP: 2.9012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111934  Sterimol/B1: 2.097  Sterimol/B2: 3.42595  Sterimol/B3: 3.8526
  Sterimol/B4: 8.46733  Sterimol/L: 12.8033 
 
 Surface and Volume Properties
  Accessible surface: 492.825  Positive charged surface: 179.199  Negative charged surface: 313.627  Volume: 244.875
  Hydrophobic surface: 229.765  Hydrophilic surface: 263.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.