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BACHEM-ZINC02389701

 MMsINC code: MMs00482961
Type: Neutral
Formula: C7H11NO4
SMILES:   O(CC=C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C7H11NO4/c1-3-4-12-7(11)8-5(2)6(9)10/h3,5H,1,4H2,2H3,(H,8,11)(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=1.06997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.65921  SlogP: 0.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479264  Sterimol/B1: 2.21866  Sterimol/B2: 2.54909  Sterimol/B3: 3.59985
  Sterimol/B4: 5.10737  Sterimol/L: 13.7422 
 
 Surface and Volume Properties
  Accessible surface: 386.544  Positive charged surface: 235.94  Negative charged surface: 150.605  Volume: 161.875
  Hydrophobic surface: 153.557  Hydrophilic surface: 232.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00482962
BACHEM-ZINC02389701