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PUBCHEM-ZINC03871116

 MMsINC code: MMs03080212
Type: Neutral
Formula: C15H17FN3O8P
SMILES:   P(Oc1ccc(N)cc1)(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)=O
InChI:   InChI=1/C15H17FN3O8P/c16-10-6-19(15(22)18-14(10)21)13-5-11(20)12(26-13)7-25-28(23,24)27-9-3-1-8(17)2-4-9/h1-4,6,11-13,20H,5,7,17H2,(H,23,24)(H,18,21,22)/t11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=26.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.286 g/mol  logS: -2.22092  SlogP: -0.3581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513641  Sterimol/B1: 3.02441  Sterimol/B2: 4.46832  Sterimol/B3: 5.30385
  Sterimol/B4: 5.41755  Sterimol/L: 19.0311 
 
 Surface and Volume Properties
  Accessible surface: 643.258  Positive charged surface: 371.872  Negative charged surface: 271.386  Volume: 328.375
  Hydrophobic surface: 322.757  Hydrophilic surface: 320.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.