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NCID-ZINC01564431

 MMsINC code: MMs02226087
Type: Neutral
Formula: C9H21NO5P+
SMILES:   P(OC(C(=O)C)C)(OCC[N+](C)(C)C)(O)=O
InChI:   InChI=1/C9H20NO5P/c1-8(11)9(2)15-16(12,13)14-7-6-10(3,4)5/h9H,6-7H2,1-5H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.243 g/mol  logS: 0.04581  SlogP: -0.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105065  Sterimol/B1: 2.50493  Sterimol/B2: 2.63108  Sterimol/B3: 4.88936
  Sterimol/B4: 5.05941  Sterimol/L: 14.2078 
 
 Surface and Volume Properties
  Accessible surface: 481.37  Positive charged surface: 357.87  Negative charged surface: 123.5  Volume: 237
  Hydrophobic surface: 304.306  Hydrophilic surface: 177.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs02226088
NCID-ZINC01564431