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PUBCHEM-ZINC06793009

 MMsINC code: MMs03861311
Type: Neutral
Formula: C14H19N2O7P
SMILES:   P(OC1C(O)C(OC1CO)n1c2cc(C)c(cc2nc1)C)(O)(O)=O
InChI:   InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=35.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.287 g/mol  logS: -1.9986  SlogP: -0.59306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658187  Sterimol/B1: 2.71441  Sterimol/B2: 4.4286  Sterimol/B3: 4.48384
  Sterimol/B4: 4.83802  Sterimol/L: 15.5502 
 
 Surface and Volume Properties
  Accessible surface: 557.263  Positive charged surface: 334.187  Negative charged surface: 223.076  Volume: 298.125
  Hydrophobic surface: 301.112  Hydrophilic surface: 256.151
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03861312
PUBCHEM-ZINC06793009