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CHEMDIV-ZINC02503358

 MMsINC code: MMs00883030
Type: Neutral
Formula: C25H16FNO4
SMILES:   Fc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(O)=O)C2=O)cc1
InChI:   InChI=1/C25H16FNO4/c26-13-9-11-14(12-10-13)27-22(28)20-19-15-5-1-3-7-17(15)25(24(30)31,21(20)23(27)29)18-8-4-2-6-16(18)19/h1-12,19-21H,(H,30,31)/t19-,20-,21-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=178.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.404 g/mol  logS: -5.34813  SlogP: 3.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268275  Sterimol/B1: 2.78681  Sterimol/B2: 2.87671  Sterimol/B3: 7.18123
  Sterimol/B4: 8.51621  Sterimol/L: 15.1647 
 
 Surface and Volume Properties
  Accessible surface: 599.64  Positive charged surface: 301.166  Negative charged surface: 298.474  Volume: 361.125
  Hydrophobic surface: 485.135  Hydrophilic surface: 114.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00883031
CHEMDIV-ZINC02503358