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PUBCHEM-ZINC06184851

 MMsINC code: MMs03585845
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)CCNCC(=O)CCO
InChI:   InChI=1/C7H13NO4/c9-4-2-6(10)5-8-3-1-7(11)12/h8-9H,1-5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.75403  SlogP: -0.9978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0273955  Sterimol/B1: 2.41494  Sterimol/B2: 2.48102  Sterimol/B3: 2.50771
  Sterimol/B4: 3.68327  Sterimol/L: 15.2421 
 
 Surface and Volume Properties
  Accessible surface: 395.28  Positive charged surface: 286.267  Negative charged surface: 109.012  Volume: 163.5
  Hydrophobic surface: 194.579  Hydrophilic surface: 200.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.