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NCID-ZINC01566603

 MMsINC code: MMs02227872
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NCCCC)C(C)C
InChI:   InChI=1/C8H17NO/c1-4-5-6-9-8(10)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)=1.15128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.21821  SlogP: 1.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500117  Sterimol/B1: 2.8806  Sterimol/B2: 3.01986  Sterimol/B3: 3.13225
  Sterimol/B4: 3.86447  Sterimol/L: 13.401 
 
 Surface and Volume Properties
  Accessible surface: 382.357  Positive charged surface: 287.162  Negative charged surface: 95.1946  Volume: 167.75
  Hydrophobic surface: 280.451  Hydrophilic surface: 101.906
 
 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.