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PUBCHEM-ZINC04096538

 MMsINC code: MMs03089963
Type: Neutral
Formula: C14H19N2O7P
SMILES:   P(OCC1OC(n2c3cc(C)c(cc3nc2)C)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=16.3087 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: 0.0451416  Sterimol/B1: 3.15855  Sterimol/B2: 3.25723  Sterimol/B3: 3.3293
  Sterimol/B4: 6.36038  Sterimol/L: 17.0726 
 
 Surface and Volume Properties
  Accessible surface: 585.764  Positive charged surface: 365.796  Negative charged surface: 219.968  Volume: 300
  Hydrophobic surface: 318.202  Hydrophilic surface: 267.562
 
 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


MMs03089964
PUBCHEM-ZINC04096538