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PUBCHEM-ZINC05517393

 MMsINC code: MMs03295262
Type: Neutral
Formula: C9H15NO3
SMILES:   O1CCCC1C(=O)N1CCOCC1
InChI:   InChI=1/C9H15NO3/c11-9(8-2-1-5-13-8)10-3-6-12-7-4-10/h8H,1-7H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.64362  SlogP: 0.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11573  Sterimol/B1: 2.38253  Sterimol/B2: 3.6797  Sterimol/B3: 3.97045
  Sterimol/B4: 4.03948  Sterimol/L: 11.6994 
 
 Surface and Volume Properties
  Accessible surface: 376.992  Positive charged surface: 310.206  Negative charged surface: 66.786  Volume: 177.875
  Hydrophobic surface: 317.314  Hydrophilic surface: 59.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.