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PUBCHEM-ZINC05975939

 MMsINC code: MMs03471407
Type: Ionized
Formula: C5H11NO5P-
SMILES:   P(OCC1C[NH2+]CC1O)(=O)([O-])[O-]
InChI:   InChI=1/C5H12NO5P/c7-5-2-6-1-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/p-1/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.119 g/mol  logS: 0.9162  SlogP: -4.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160807  Sterimol/B1: 2.41278  Sterimol/B2: 2.79307  Sterimol/B3: 3.3195
  Sterimol/B4: 4.54104  Sterimol/L: 10.8636 
 
 Surface and Volume Properties
  Accessible surface: 345.318  Positive charged surface: 215.105  Negative charged surface: 130.213  Volume: 153.25
  Hydrophobic surface: 124.5  Hydrophilic surface: 220.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs03471406
PUBCHEM-ZINC05975939