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NCID-ZINC05923115

 MMsINC code: MMs02511464
Type: Neutral
Formula: C29H22F2N2O5
SMILES:   FC1=CC(OC(N2C=C(F)C(=O)NC2=O)C1=O)COC(c1ccccc1)(c1ccccc1)c1c
cccc1
InChI:   InChI=1/C29H22F2N2O5/c30-23-16-22(38-27(25(23)34)33-17-24(31)26(35)32-28(33)36)18-37-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,27H,18H2,(H,32,35,36)/t22-,27-/m1/s1

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Potential Energy
Epot(MMFF94)=168.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.5 g/mol  logS: -7.54126  SlogP: 5.0345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253587  Sterimol/B1: 2.46711  Sterimol/B2: 3.92906  Sterimol/B3: 7.43786
  Sterimol/B4: 9.31749  Sterimol/L: 16.6732 
 
 Surface and Volume Properties
  Accessible surface: 727.286  Positive charged surface: 367.617  Negative charged surface: 359.668  Volume: 452.125
  Hydrophobic surface: 577.089  Hydrophilic surface: 150.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.