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PUBCHEM-ZINC05479803

 MMsINC code: MMs03281217
Type: Neutral
Formula: C6H11N2O5P
SMILES:   P(O)(O)(=O)CN(CCC#N)CC(O)=O
InChI:   InChI=1/C6H11N2O5P/c7-2-1-3-8(4-6(9)10)5-14(11,12)13/h1,3-5H2,(H,9,10)(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=20.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.137 g/mol  logS: 1.22046  SlogP: -1.64832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154821  Sterimol/B1: 2.62787  Sterimol/B2: 3.26923  Sterimol/B3: 3.48273
  Sterimol/B4: 7.16065  Sterimol/L: 11.7703 
 
 Surface and Volume Properties
  Accessible surface: 403.086  Positive charged surface: 236.909  Negative charged surface: 166.176  Volume: 180.625
  Hydrophobic surface: 100.523  Hydrophilic surface: 302.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03281218
PUBCHEM-ZINC05479803