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NCID-ZINC01664944

 MMsINC code: MMs02301130
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N(CC)CC)CC(C)C
InChI:   InChI=1/C9H19NO/c1-5-10(6-2)9(11)7-8(3)4/h8H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.55111  SlogP: 1.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109007  Sterimol/B1: 2.36611  Sterimol/B2: 2.87036  Sterimol/B3: 3.07309
  Sterimol/B4: 6.43371  Sterimol/L: 11.1332 
 
 Surface and Volume Properties
  Accessible surface: 387.51  Positive charged surface: 285.541  Negative charged surface: 101.969  Volume: 185.875
  Hydrophobic surface: 283.876  Hydrophilic surface: 103.634
 
 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.