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PUBCHEM-ZINC05503681

 MMsINC code: MMs03290362
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(=O)C(=O)NCCCC)CC
InChI:   InChI=1/C8H15NO3/c1-3-5-6-9-7(10)8(11)12-4-2/h3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.54269  SlogP: 0.4658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222683  Sterimol/B1: 2.37492  Sterimol/B2: 2.3758  Sterimol/B3: 2.84212
  Sterimol/B4: 3.87347  Sterimol/L: 15.7986 
 
 Surface and Volume Properties
  Accessible surface: 419.342  Positive charged surface: 303.603  Negative charged surface: 115.739  Volume: 177.25
  Hydrophobic surface: 270.749  Hydrophilic surface: 148.593
 
 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.