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NCID-ZINC01662499

 MMsINC code: MMs02299262
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)CN(C(OCC)=O)C)CC
InChI:   InChI=1/C8H15NO4/c1-4-12-7(10)6-9(3)8(11)13-5-2/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.59154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.79653  SlogP: 0.6378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616176  Sterimol/B1: 2.72757  Sterimol/B2: 3.01583  Sterimol/B3: 3.40164
  Sterimol/B4: 5.1282  Sterimol/L: 14.4661 
 
 Surface and Volume Properties
  Accessible surface: 433.906  Positive charged surface: 339.031  Negative charged surface: 94.8751  Volume: 186.125
  Hydrophobic surface: 313.253  Hydrophilic surface: 120.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.