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COMGENEX-ZINC04562304

 MMsINC code: MMs01146778
Type: Neutral
Formula: C22H22F2N2O4
SMILES:   Fc1c(cccc1F)Cn1c2c(occ2)cc1C(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C22H22F2N2O4/c1-2-29-22(28)14-6-9-25(10-7-14)21(27)18-12-19-17(8-11-30-19)26(18)13-15-4-3-5-16(23)20(15)24/h3-5,8,11-12,14H,2,6-7,9-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.424 g/mol  logS: -4.7314  SlogP: 4.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720741  Sterimol/B1: 3.67449  Sterimol/B2: 4.42661  Sterimol/B3: 5.51531
  Sterimol/B4: 5.8208  Sterimol/L: 18.7474 
 
 Surface and Volume Properties
  Accessible surface: 671.184  Positive charged surface: 414.234  Negative charged surface: 256.95  Volume: 372.25
  Hydrophobic surface: 575.855  Hydrophilic surface: 95.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.