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PUBCHEM-ZINC06522938

 MMsINC code: MMs03781168
Type: Neutral
Formula: C18H19N2O7P
SMILES:   P1(OCc2cc(ccc2O1)C)(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)=O
InChI:   InChI=1/C18H19N2O7P/c1-11-3-5-15-13(7-11)9-24-28(23,27-15)25-10-14-4-6-16(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14,16H,9-10H2,1-2H3,(H,19,21,22)/t14-,16+,28+/m0/s1

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Potential Energy
Epot(MMFF94)=21.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.331 g/mol  logS: -3.57584  SlogP: 1.96162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657502  Sterimol/B1: 3.23133  Sterimol/B2: 3.82673  Sterimol/B3: 4.26128
  Sterimol/B4: 7.22169  Sterimol/L: 19.1689 
 
 Surface and Volume Properties
  Accessible surface: 652.902  Positive charged surface: 390.305  Negative charged surface: 262.597  Volume: 346.125
  Hydrophobic surface: 437.538  Hydrophilic surface: 215.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.