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NCID-ZINC01628690

 MMsINC code: MMs02274440
Type: Neutral
Formula: C15H22NO8P
SMILES:   P(OCC)(OCC)(=O)C(C(O)c1ccc([N+](=O)[O-])cc1)C(OCC)=O
InChI:   InChI=1/C15H22NO8P/c1-4-22-15(18)14(25(21,23-5-2)24-6-3)13(17)11-7-9-12(10-8-11)16(19)20/h7-10,13-14,17H,4-6H2,1-3H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=48.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.314 g/mol  logS: -3.35677  SlogP: 1.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131138  Sterimol/B1: 2.41777  Sterimol/B2: 4.135  Sterimol/B3: 5.19652
  Sterimol/B4: 7.2334  Sterimol/L: 15.8028 
 
 Surface and Volume Properties
  Accessible surface: 583.375  Positive charged surface: 344.403  Negative charged surface: 238.972  Volume: 325.375
  Hydrophobic surface: 363.348  Hydrophilic surface: 220.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.