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NCID-ZINC01863402

 MMsINC code: MMs02374526
Type: Neutral
Formula: C10H15N2O5P
SMILES:   P(OCC)(OCC)(=O)\C=C/N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H15N2O5P/c1-3-16-18(15,17-4-2)8-7-12-6-5-9(13)11-10(12)14/h5-8H,3-4H2,1-2H3,(H,11,13,14)/b8-7-

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Potential Energy
Epot(MMFF94)=25.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.213 g/mol  logS: -1.02164  SlogP: 0.719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146986  Sterimol/B1: 2.46879  Sterimol/B2: 3.3408  Sterimol/B3: 3.99828
  Sterimol/B4: 7.60256  Sterimol/L: 12.9183 
 
 Surface and Volume Properties
  Accessible surface: 454.812  Positive charged surface: 283.637  Negative charged surface: 171.175  Volume: 239.25
  Hydrophobic surface: 263.372  Hydrophilic surface: 191.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.