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NCID-ZINC04802549

 MMsINC code: MMs02407585
Type: Neutral
Formula: C23H22FN2O9P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1OC(=O)C
)=O
InChI:   InChI=1/C23H22FN2O9P/c1-15(27)32-19-12-21(26-13-18(24)22(28)25-23(26)29)33-20(19)14-31-36(30,34-16-8-4-2-5-9-16)35-17-10-6-3-7-11-17/h2-11,13,19-21H,12,14H2,1H3,(H,25,28,29)/t19-,20+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.406 g/mol  logS: -5.16537  SlogP: 2.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242494  Sterimol/B1: 2.5548  Sterimol/B2: 2.85698  Sterimol/B3: 7.69259
  Sterimol/B4: 9.94886  Sterimol/L: 17.9386 
 
 Surface and Volume Properties
  Accessible surface: 787.712  Positive charged surface: 431.867  Negative charged surface: 355.845  Volume: 433.75
  Hydrophobic surface: 600.043  Hydrophilic surface: 187.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.