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PUBCHEM-ZINC06521159

 MMsINC code: MMs03779558
Type: Neutral
Formula: C17H19N2O8P
SMILES:   P(O)(O)(=O)C1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=119.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.319 g/mol  logS: -2.34241  SlogP: 0.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298182  Sterimol/B1: 2.65325  Sterimol/B2: 3.47832  Sterimol/B3: 6.41059
  Sterimol/B4: 6.54093  Sterimol/L: 14.03 
 
 Surface and Volume Properties
  Accessible surface: 530.018  Positive charged surface: 312.759  Negative charged surface: 217.259  Volume: 330.875
  Hydrophobic surface: 275.325  Hydrophilic surface: 254.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.