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PUBCHEM-ZINC06930027

 MMsINC code: MMs03905183
Type: Neutral
Formula: C6H9NO3
SMILES:   O=C1CC(NC1C)C(O)=O
InChI:   InChI=1/C6H9NO3/c1-3-5(8)2-4(7-3)6(9)10/h3-4,7H,2H2,1H3,(H,9,10)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=28.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.04264  SlogP: -0.6095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145824  Sterimol/B1: 2.51616  Sterimol/B2: 2.64944  Sterimol/B3: 3.48579
  Sterimol/B4: 4.62869  Sterimol/L: 10.3297 
 
 Surface and Volume Properties
  Accessible surface: 316.146  Positive charged surface: 198.569  Negative charged surface: 117.577  Volume: 129.875
  Hydrophobic surface: 132.682  Hydrophilic surface: 183.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03905184
PUBCHEM-ZINC06930027