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PUBCHEM-ZINC05848707

 MMsINC code: MMs03415369
Type: Neutral
Formula: C7H17NO
SMILES:   OCC(N(CC)CC)C
InChI:   InChI=1/C7H17NO/c1-4-8(5-2)7(3)6-9/h7,9H,4-6H2,1-3H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.26752  SlogP: 0.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282056  Sterimol/B1: 2.57176  Sterimol/B2: 2.94815  Sterimol/B3: 3.63661
  Sterimol/B4: 5.4004  Sterimol/L: 9.35379 
 
 Surface and Volume Properties
  Accessible surface: 335.946  Positive charged surface: 263.036  Negative charged surface: 72.9098  Volume: 153.375
  Hydrophobic surface: 230.452  Hydrophilic surface: 105.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03415370
PUBCHEM-ZINC05848707