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IBS-ZINC02138811

 MMsINC code: MMs01794433
Type: Neutral
Formula: C8H18NO4P
SMILES:   P(O)(=O)(C(N)C(C)C)CC(C(O)=O)C
InChI:   InChI=1/C8H18NO4P/c1-5(2)7(9)14(12,13)4-6(3)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11)(H,12,13)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=37.2237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.209 g/mol  logS: 0.60599  SlogP: -0.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116931  Sterimol/B1: 3.20763  Sterimol/B2: 3.45245  Sterimol/B3: 3.71658
  Sterimol/B4: 4.42693  Sterimol/L: 13.519 
 
 Surface and Volume Properties
  Accessible surface: 417.691  Positive charged surface: 277.083  Negative charged surface: 140.608  Volume: 205.375
  Hydrophobic surface: 179.964  Hydrophilic surface: 237.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01794434
IBS-ZINC02138811