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PUBCHEM-ZINC05962896

 MMsINC code: MMs03463191
Type: Neutral
Formula: C5H11NO4
SMILES:   OC(N(O)C(C)C)C(O)=O
InChI:   InChI=1/C5H11NO4/c1-3(2)6(10)4(7)5(8)9/h3-4,7,10H,1-2H3,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=41.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.146 g/mol  logS: 0.51068  SlogP: -0.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241646  Sterimol/B1: 2.30327  Sterimol/B2: 2.91064  Sterimol/B3: 3.8411
  Sterimol/B4: 4.75331  Sterimol/L: 9.95661 
 
 Surface and Volume Properties
  Accessible surface: 322.39  Positive charged surface: 201.208  Negative charged surface: 121.181  Volume: 135.375
  Hydrophobic surface: 114.471  Hydrophilic surface: 207.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03463192
PUBCHEM-ZINC05962896