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NCID-ZINC01648396

 MMsINC code: MMs02288542
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NCC)CC(C)(C)C
InChI:   InChI=1/C8H17NO/c1-5-9-7(10)6-8(2,3)4/h5-6H2,1-4H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.84511  SlogP: 1.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125172  Sterimol/B1: 2.83584  Sterimol/B2: 3.31963  Sterimol/B3: 3.62422
  Sterimol/B4: 3.62496  Sterimol/L: 12.1144 
 
 Surface and Volume Properties
  Accessible surface: 367.463  Positive charged surface: 275.658  Negative charged surface: 91.805  Volume: 167.375
  Hydrophobic surface: 258.299  Hydrophilic surface: 109.164
 
 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.