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NCID-ZINC01677391

 MMsINC code: MMs02312384
Type: Neutral
Formula: C10H21NO2
SMILES:   OC(=O)CN(CC(C)C)CC(C)C
InChI:   InChI=1/C10H21NO2/c1-8(2)5-11(6-9(3)4)7-10(12)13/h8-9H,5-7H2,1-4H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.283 g/mol  logS: -0.94577  SlogP: 1.685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269024  Sterimol/B1: 2.18129  Sterimol/B2: 3.22422  Sterimol/B3: 4.77367
  Sterimol/B4: 6.74776  Sterimol/L: 11.1894 
 
 Surface and Volume Properties
  Accessible surface: 414.484  Positive charged surface: 302.851  Negative charged surface: 111.633  Volume: 209.625
  Hydrophobic surface: 258.194  Hydrophilic surface: 156.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.