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KEYORGANICS-ZINC03884275

 MMsINC code: MMs02114287
Type: Neutral
Formula: C5H9NO4
SMILES:   OC(=O)C(NCC(O)=O)C
InChI:   InChI=1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: 0.32363  SlogP: -0.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842724  Sterimol/B1: 2.21628  Sterimol/B2: 2.55712  Sterimol/B3: 3.36869
  Sterimol/B4: 5.1096  Sterimol/L: 11.2905 
 
 Surface and Volume Properties
  Accessible surface: 324.881  Positive charged surface: 202.081  Negative charged surface: 122.8  Volume: 128.875
  Hydrophobic surface: 96.3723  Hydrophilic surface: 228.5087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02114288
KEYORGANICS-ZINC03884275