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PUBCHEM-ZINC05768090

 MMsINC code: MMs03380615
Type: Neutral
Formula: C7H15NO3
SMILES:   OCCN(C(=O)CC)CCO
InChI:   InChI=1/C7H15NO3/c1-2-7(11)8(3-5-9)4-6-10/h9-10H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.53883  SlogP: -0.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207119  Sterimol/B1: 3.10252  Sterimol/B2: 3.18187  Sterimol/B3: 3.24389
  Sterimol/B4: 5.55825  Sterimol/L: 10.1339 
 
 Surface and Volume Properties
  Accessible surface: 363.179  Positive charged surface: 297.032  Negative charged surface: 66.1471  Volume: 165.25
  Hydrophobic surface: 230.425  Hydrophilic surface: 132.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.