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FRINTON-ZINC01688886

 MMsINC code: MMs01727899
Type: Neutral
Formula: C6H11NO4
SMILES:   O(CC)C(=O)NC(OCC)=O
InChI:   InChI=1/C6H11NO4/c1-3-10-5(8)7-6(9)11-4-2/h3-4H2,1-2H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -0.95848  SlogP: 0.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216701  Sterimol/B1: 2.13604  Sterimol/B2: 2.37477  Sterimol/B3: 2.37575
  Sterimol/B4: 3.77518  Sterimol/L: 14.3255 
 
 Surface and Volume Properties
  Accessible surface: 373.484  Positive charged surface: 272.134  Negative charged surface: 101.35  Volume: 149
  Hydrophobic surface: 212.954  Hydrophilic surface: 160.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.