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FDA-ZINC03830863

 MMsINC code: MMs01726778
Type: Neutral
Formula: C24H26FNO4
SMILES:   Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)cccc2
InChI:   InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.473 g/mol  logS: -5.25132  SlogP: 4.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694963  Sterimol/B1: 2.34628  Sterimol/B2: 2.55579  Sterimol/B3: 5.01457
  Sterimol/B4: 9.05391  Sterimol/L: 18.591 
 
 Surface and Volume Properties
  Accessible surface: 678.535  Positive charged surface: 406.252  Negative charged surface: 268.275  Volume: 399.5
  Hydrophobic surface: 468.844  Hydrophilic surface: 209.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01726779
FDA-ZINC03830863