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PUBCHEM-ZINC05376201

 MMsINC code: MMs03250425
Type: Neutral
Formula: C8H17NO3
SMILES:   O1CCN(CC1)CCOCCO
InChI:   InChI=1/C8H17NO3/c10-4-8-12-7-3-9-1-5-11-6-2-9/h10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: 0.27999  SlogP: -0.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19189  Sterimol/B1: 2.70871  Sterimol/B2: 3.13986  Sterimol/B3: 4.34343
  Sterimol/B4: 4.66179  Sterimol/L: 11.4319 
 
 Surface and Volume Properties
  Accessible surface: 402.865  Positive charged surface: 366.453  Negative charged surface: 36.4116  Volume: 181.25
  Hydrophobic surface: 334.547  Hydrophilic surface: 68.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03250426
PUBCHEM-ZINC05376201