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PUBCHEM-ZINC05046290

 MMsINC code: MMs03192895
Type: Neutral
Formula: C8H17NO
SMILES:   O1CCN(CC1)C(CC)C
InChI:   InChI=1/C8H17NO/c1-3-8(2)9-4-6-10-7-5-9/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.6361  SlogP: 1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35043  Sterimol/B1: 2.0828  Sterimol/B2: 2.90959  Sterimol/B3: 4.33944
  Sterimol/B4: 5.56503  Sterimol/L: 9.45698 
 
 Surface and Volume Properties
  Accessible surface: 342.255  Positive charged surface: 280.783  Negative charged surface: 61.4724  Volume: 162.875
  Hydrophobic surface: 286.202  Hydrophilic surface: 56.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03192896
PUBCHEM-ZINC05046290