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PUBCHEM-ZINC06844463

 MMsINC code: MMs03872246
Type: Neutral
Formula: C8H15NO3
SMILES:   O1CCN(CC1)C(=O)COCC
InChI:   InChI=1/C8H15NO3/c1-2-11-7-8(10)9-3-5-12-6-4-9/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.41845  SlogP: -0.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638022  Sterimol/B1: 2.79268  Sterimol/B2: 3.33258  Sterimol/B3: 3.34246
  Sterimol/B4: 4.3875  Sterimol/L: 12.9675 
 
 Surface and Volume Properties
  Accessible surface: 389.625  Positive charged surface: 322.18  Negative charged surface: 67.4453  Volume: 173.25
  Hydrophobic surface: 310.959  Hydrophilic surface: 78.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.