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PUBCHEM-ZINC03646275

 MMsINC code: MMs03032892
Type: Ionized
Formula: C6H13NO7P-
SMILES:   P(OCC(O)CO)(O)(=O)CNCC(=O)[O-]
InChI:   InChI=1/C6H14NO7P/c8-2-5(9)3-14-15(12,13)4-7-1-6(10)11/h5,7-9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=34.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.144 g/mol  logS: 1.41015  SlogP: -4.2316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538571  Sterimol/B1: 3.00903  Sterimol/B2: 3.11955  Sterimol/B3: 3.40263
  Sterimol/B4: 3.82734  Sterimol/L: 15.036 
 
 Surface and Volume Properties
  Accessible surface: 428.677  Positive charged surface: 260.934  Negative charged surface: 167.742  Volume: 191.375
  Hydrophobic surface: 177.491  Hydrophilic surface: 251.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  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:


MMs03032891
PUBCHEM-ZINC03646275