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SPECS-ZINC04657280

 MMsINC code: MMs03941576
Type: Neutral
Formula: C20H21F3N2O4
SMILES:   FC(F)(F)c1ccc(cc1)C1NC(C(OCC)O)C(C1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C20H21F3N2O4/c1-2-29-19(26)17-15(12-6-4-3-5-7-12)18(25(27)28)16(24-17)13-8-10-14(11-9-13)20(21,22)23/h3-11,15-19,24,26H,2H2,1H3/t15-,16+,17+,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=110.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.392 g/mol  logS: -4.94345  SlogP: 3.9093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118119  Sterimol/B1: 2.39187  Sterimol/B2: 3.01842  Sterimol/B3: 4.69257
  Sterimol/B4: 10.8457  Sterimol/L: 15.1942 
 
 Surface and Volume Properties
  Accessible surface: 638.393  Positive charged surface: 325.751  Negative charged surface: 312.642  Volume: 355.5
  Hydrophobic surface: 406.083  Hydrophilic surface: 232.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.