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PUBCHEM-ZINC03873052

 MMsINC code: MMs03081686
Type: Neutral
Formula: C6H9NO4
SMILES:   OC(=O)C1CC(NC1)C(O)=O
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4917 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: 0.11893  Sterimol/B1: 2.5148  Sterimol/B2: 2.87417  Sterimol/B3: 3.20925
  Sterimol/B4: 4.44969  Sterimol/L: 11.0912 
 
 Surface and Volume Properties
  Accessible surface: 326.444  Positive charged surface: 217.682  Negative charged surface: 108.762  Volume: 136.625
  Hydrophobic surface: 112.621  Hydrophilic surface: 213.823
 
 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


MMs03081687
PUBCHEM-ZINC03873052