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PUBCHEM-ZINC03981334

 MMsINC code: MMs03086189
Type: Neutral
Formula: C32H22F2N4O5
SMILES:   Fc1ccc(OC(=O)\N=C(\N)/c2ccc(cc2)-c2oc(cc2)-c2ccc(cc2)/C(=N\C
(Oc2ccc(F)cc2)=O)/N)cc1
InChI:   InChI=1/C32H22F2N4O5/c33-23-9-13-25(14-10-23)41-31(39)37-29(35)21-5-1-19(2-6-21)27-17-18-28(43-27)20-3-7-22(8-4-20)30(36)38-32(40)42-26-15-11-24(34)12-16-26/h1-18H,(H2,35,37,39)(H2,36,38,40)

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Potential Energy
Epot(MMFF94)=145.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.547 g/mol  logS: -11.4506  SlogP: 6.7004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278665  Sterimol/B1: 3.31858  Sterimol/B2: 3.32307  Sterimol/B3: 4.90418
  Sterimol/B4: 5.5476  Sterimol/L: 32.0044 
 
 Surface and Volume Properties
  Accessible surface: 909.844  Positive charged surface: 438.379  Negative charged surface: 471.465  Volume: 512.625
  Hydrophobic surface: 717.776  Hydrophilic surface: 192.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.