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ENAMINE-ZINC06510514

 MMsINC code: MMs01667014
Type: Neutral
Formula: C18H16Cl2N2O3
SMILES:   Clc1ccc(Cl)cc1C(=O)NNC(=O)COc1cc2CCCc2cc1
InChI:   InChI=1/C18H16Cl2N2O3/c19-13-5-7-16(20)15(9-13)18(24)22-21-17(23)10-25-14-6-4-11-2-1-3-12(11)8-14/h4-9H,1-3,10H2,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.243 g/mol  logS: -6.48982  SlogP: 3.32204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00552138  Sterimol/B1: 2.54244  Sterimol/B2: 2.95567  Sterimol/B3: 3.6943
  Sterimol/B4: 6.6078  Sterimol/L: 20.6113 
 
 Surface and Volume Properties
  Accessible surface: 637.194  Positive charged surface: 318.5  Negative charged surface: 318.694  Volume: 327
  Hydrophobic surface: 533.347  Hydrophilic surface: 103.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.