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IFLAB-ZINC02451758

 MMsINC code: MMs01988668
Type: Neutral
Formula: C7H9NO4
SMILES:   O=C1N(C(C(O)=O)C)C(=O)CC1
InChI:   InChI=1/C7H9NO4/c1-4(7(11)12)8-5(9)2-3-6(8)10/h4H,2-3H2,1H3,(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=1.37122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.152 g/mol  logS: -0.28016  SlogP: -0.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240942  Sterimol/B1: 2.41839  Sterimol/B2: 2.43324  Sterimol/B3: 4.60047
  Sterimol/B4: 4.73923  Sterimol/L: 9.68783 
 
 Surface and Volume Properties
  Accessible surface: 334.364  Positive charged surface: 199.848  Negative charged surface: 134.516  Volume: 147.875
  Hydrophobic surface: 161.341  Hydrophilic surface: 173.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01988669
IFLAB-ZINC02451758