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COMGENEX-ZINC06835142

 MMsINC code: MMs01214017
Type: Neutral
Formula: C19H24Cl2N2O4
SMILES:   Clc1cc(ccc1Cl)C(=O)N1C(COC12CCCCC2)C(=O)NCCOC
InChI:   InChI=1/C19H24Cl2N2O4/c1-26-10-9-22-17(24)16-12-27-19(7-3-2-4-8-19)23(16)18(25)13-5-6-14(20)15(21)11-13/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=308.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.317 g/mol  logS: -5.02739  SlogP: 3.2574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843653  Sterimol/B1: 2.62774  Sterimol/B2: 3.78473  Sterimol/B3: 3.88227
  Sterimol/B4: 9.02106  Sterimol/L: 15.5479 
 
 Surface and Volume Properties
  Accessible surface: 594.923  Positive charged surface: 389.531  Negative charged surface: 205.391  Volume: 358
  Hydrophobic surface: 554.272  Hydrophilic surface: 40.651
 
 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.