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PUBCHEM-ZINC05592100

 MMsINC code: MMs03316296
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)C(=O)NCCCOC)CC
InChI:   InChI=1/C8H15NO4/c1-3-13-8(11)7(10)9-5-4-6-12-2/h3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.8429  SlogP: -0.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186778  Sterimol/B1: 2.37508  Sterimol/B2: 2.37544  Sterimol/B3: 2.89535
  Sterimol/B4: 3.77068  Sterimol/L: 16.8448 
 
 Surface and Volume Properties
  Accessible surface: 439.956  Positive charged surface: 341.812  Negative charged surface: 98.1432  Volume: 187.25
  Hydrophobic surface: 305.115  Hydrophilic surface: 134.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.