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PUBCHEM-ZINC01530391

 MMsINC code: MMs02813314
Type: Neutral
Formula: C8H15NO4
SMILES:   OC(=O)C(NC(C(O)=O)C)CCC
InChI:   InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.72057  SlogP: 0.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151682  Sterimol/B1: 2.53243  Sterimol/B2: 3.31916  Sterimol/B3: 3.67503
  Sterimol/B4: 6.70142  Sterimol/L: 11.9409 
 
 Surface and Volume Properties
  Accessible surface: 392.692  Positive charged surface: 257.064  Negative charged surface: 135.628  Volume: 181.25
  Hydrophobic surface: 171.16  Hydrophilic surface: 221.532
 
 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


MMs02813315
PUBCHEM-ZINC01530391