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PUBCHEM-ZINC02908937

 MMsINC code: MMs02957790
Type: Neutral
Formula: C29H16F2N2O4
SMILES:   Fc1cc(ccc1)C=1OC(=O)c2c(N=1)cc(cc2)Cc1cc2c(N=C(OC2=O)c2cc(F)
ccc2)cc1
InChI:   InChI=1/C29H16F2N2O4/c30-20-5-1-3-18(14-20)26-32-24-10-8-16(12-23(24)29(35)37-26)11-17-7-9-22-25(13-17)33-27(36-28(22)34)19-4-2-6-21(31)15-19/h1-10,12-15H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.453 g/mol  logS: -10.3518  SlogP: 6.05297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692984  Sterimol/B1: 3.18078  Sterimol/B2: 4.21273  Sterimol/B3: 6.13106
  Sterimol/B4: 6.67104  Sterimol/L: 21.5109 
 
 Surface and Volume Properties
  Accessible surface: 759.711  Positive charged surface: 376.31  Negative charged surface: 383.401  Volume: 429.25
  Hydrophobic surface: 620.139  Hydrophilic surface: 139.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.