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PUBCHEM-ZINC06158197

 MMsINC code: MMs03569205
Type: Neutral
Formula: C6H9NO4
SMILES:   OC(=O)C1NCC1CC(O)=O
InChI:   InChI=1/C6H9NO4/c8-4(9)1-3-2-7-5(3)6(10)11/h3,5,7H,1-2H2,(H,8,9)(H,10,11)/t3-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.141 g/mol  logS: 0.54375  SlogP: -0.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144704  Sterimol/B1: 1.99529  Sterimol/B2: 2.89905  Sterimol/B3: 3.15643
  Sterimol/B4: 5.68308  Sterimol/L: 10.5698 
 
 Surface and Volume Properties
  Accessible surface: 331.371  Positive charged surface: 159.413  Negative charged surface: 110.196  Volume: 136.875
  Hydrophobic surface: 94.2652  Hydrophilic surface: 237.1058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03569206
PUBCHEM-ZINC06158197