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PUBCHEM-ZINC05591223

 MMsINC code: MMs03315849
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NCCC)CC(C)C
InChI:   InChI=1/C8H17NO/c1-4-5-9-8(10)6-7(2)3/h7H,4-6H2,1-3H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.94352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.53166  SlogP: 1.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514059  Sterimol/B1: 2.85867  Sterimol/B2: 3.02796  Sterimol/B3: 3.20807
  Sterimol/B4: 3.4179  Sterimol/L: 13.3658 
 
 Surface and Volume Properties
  Accessible surface: 378.774  Positive charged surface: 290.143  Negative charged surface: 88.6312  Volume: 167
  Hydrophobic surface: 278.329  Hydrophilic surface: 100.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.