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CHEMBLOCK-ZINC02522346

 MMsINC code: MMs00532778
Type: Neutral
Formula: C14H27NO2
SMILES:   O=C(CC(C)(C)C)CN(C(C)(C)C)CC(=O)C
InChI:   InChI=1/C14H27NO2/c1-11(16)9-15(14(5,6)7)10-12(17)8-13(2,3)4/h8-10H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.375 g/mol  logS: -2.89491  SlogP: 2.6812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13388  Sterimol/B1: 2.28417  Sterimol/B2: 3.07413  Sterimol/B3: 3.68195
  Sterimol/B4: 6.59434  Sterimol/L: 14.0023 
 
 Surface and Volume Properties
  Accessible surface: 486.247  Positive charged surface: 337.977  Negative charged surface: 148.27  Volume: 269.25
  Hydrophobic surface: 358.882  Hydrophilic surface: 127.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00532779
CHEMBLOCK-ZINC02522346