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ENAMINE-ZINC03454799

 MMsINC code: MMs01453315
Type: Neutral
Formula: C21H17FN2O5
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(OC2CCOC2=O)=O)cc1
InChI:   InChI=1/C21H17FN2O5/c1-27-16-4-2-3-13(11-16)19-17(20(25)29-18-9-10-28-21(18)26)12-24(23-19)15-7-5-14(22)6-8-15/h2-8,11-12,18H,9-10H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=106.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.374 g/mol  logS: -5.41984  SlogP: 3.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441165  Sterimol/B1: 2.74924  Sterimol/B2: 4.34685  Sterimol/B3: 6.98428
  Sterimol/B4: 8.67475  Sterimol/L: 15.8767 
 
 Surface and Volume Properties
  Accessible surface: 658.24  Positive charged surface: 379.425  Negative charged surface: 278.815  Volume: 351.5
  Hydrophobic surface: 532.78  Hydrophilic surface: 125.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.