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VITASM-ZINC04672035

 MMsINC code: MMs03954622
Type: Neutral
Formula: C22H21FN2O4
SMILES:   Fc1ccc(cc1)C(OC)(C(Oc1nc(cc(n1)C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H21FN2O4/c1-14-13-15(2)25-21(24-14)29-19(20(26)27)22(28-3,16-7-5-4-6-8-16)17-9-11-18(23)12-10-17/h4-13,19H,1-3H3,(H,26,27)/t19-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=108.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.418 g/mol  logS: -5.5359  SlogP: 3.96624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223881  Sterimol/B1: 2.3054  Sterimol/B2: 3.33875  Sterimol/B3: 6.04844
  Sterimol/B4: 8.93793  Sterimol/L: 15.3913 
 
 Surface and Volume Properties
  Accessible surface: 634.846  Positive charged surface: 385.651  Negative charged surface: 249.195  Volume: 367.375
  Hydrophobic surface: 551.094  Hydrophilic surface: 83.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03954623
VITASM-ZINC04672035