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PUBCHEM-ZINC00399620

 MMsINC code: MMs02675223
Type: Neutral
Formula: C7H17NO
SMILES:   [O-][N+](CC(C)(C)C)(C)C
InChI:   InChI=1/C7H17NO/c1-7(2,3)6-8(4,5)9/h6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.75424  SlogP: 1.6067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328295  Sterimol/B1: 2.20786  Sterimol/B2: 2.43935  Sterimol/B3: 4.23276
  Sterimol/B4: 4.66607  Sterimol/L: 9.61472 
 
 Surface and Volume Properties
  Accessible surface: 319.677  Positive charged surface: 250.402  Negative charged surface: 69.2754  Volume: 149.875
  Hydrophobic surface: 250.402  Hydrophilic surface: 69.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.