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COMGENEX-ZINC06833403

 MMsINC code: MMs01212720
Type: Neutral
Formula: C19H25ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCCOC
InChI:   InChI=1/C19H25ClN2O4/c1-25-11-10-21-17(23)16-13-26-19(8-3-2-4-9-19)22(16)18(24)14-6-5-7-15(20)12-14/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.872 g/mol  logS: -4.2931  SlogP: 2.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994117  Sterimol/B1: 2.98754  Sterimol/B2: 3.85567  Sterimol/B3: 4.5975
  Sterimol/B4: 7.38289  Sterimol/L: 15.6297 
 
 Surface and Volume Properties
  Accessible surface: 570.123  Positive charged surface: 415.638  Negative charged surface: 154.485  Volume: 344.25
  Hydrophobic surface: 537.09  Hydrophilic surface: 33.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.