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PUBCHEM-ZINC06358054

 MMsINC code: MMs03684411
Type: Neutral
Formula: C7H16NO4P
SMILES:   P(O)(=O)(C(N)CC(C)C)CC(O)=O
InChI:   InChI=1/C7H16NO4P/c1-5(2)3-6(8)13(11,12)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.182 g/mol  logS: -0.13899  SlogP: -0.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183614  Sterimol/B1: 2.52469  Sterimol/B2: 3.16384  Sterimol/B3: 4.5112
  Sterimol/B4: 5.01438  Sterimol/L: 11.9464 
 
 Surface and Volume Properties
  Accessible surface: 399.09  Positive charged surface: 252.846  Negative charged surface: 146.243  Volume: 189.875
  Hydrophobic surface: 166.648  Hydrophilic surface: 232.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03684412
PUBCHEM-ZINC06358054