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PUBCHEM-ZINC05160102

 MMsINC code: MMs03215842
Type: Neutral
Formula: C7H9NO4
SMILES:   O=C1N(C(=O)C)C(CC1)C(O)=O
InChI:   InChI=1/C7H9NO4/c1-4(9)8-5(7(11)12)2-3-6(8)10/h5H,2-3H2,1H3,(H,11,12)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3966 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: 0.115994  Sterimol/B1: 2.82468  Sterimol/B2: 3.07515  Sterimol/B3: 3.68018
  Sterimol/B4: 4.77765  Sterimol/L: 9.31064 
 
 Surface and Volume Properties
  Accessible surface: 334.233  Positive charged surface: 204.093  Negative charged surface: 130.14  Volume: 147.125
  Hydrophobic surface: 187.918  Hydrophilic surface: 146.315
 
 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


MMs03215843
PUBCHEM-ZINC05160102