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PUBCHEM-ZINC02043197

 MMsINC code: MMs02863936
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7607 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: 0.225773  Sterimol/B1: 2.62192  Sterimol/B2: 2.67495  Sterimol/B3: 4.09671
  Sterimol/B4: 4.47951  Sterimol/L: 9.81111 
 
 Surface and Volume Properties
  Accessible surface: 321.537  Positive charged surface: 203.251  Negative charged surface: 118.286  Volume: 136.125
  Hydrophobic surface: 118.069  Hydrophilic surface: 203.468
 
 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


MMs02863937
PUBCHEM-ZINC02043197