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PUBCHEM-ZINC02032899

 MMsINC code: MMs02859646
Type: Neutral
Formula: C7H17NO2
SMILES:   OCCN(CCC)CCO
InChI:   InChI=1/C7H17NO2/c1-2-3-8(4-6-9)5-7-10/h9-10H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.38767  SlogP: -0.317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254556  Sterimol/B1: 2.16334  Sterimol/B2: 2.71995  Sterimol/B3: 3.07927
  Sterimol/B4: 7.05756  Sterimol/L: 9.32894 
 
 Surface and Volume Properties
  Accessible surface: 360.736  Positive charged surface: 309.507  Negative charged surface: 51.2284  Volume: 160.875
  Hydrophobic surface: 247.4  Hydrophilic surface: 113.336
 
 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


MMs02859647
PUBCHEM-ZINC02032899