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PUBCHEM-ZINC06437779

 MMsINC code: MMs03728273
Type: Neutral
Formula: C12H23NO2
SMILES:   OC1(CC(CCC1C(C)C)C)CC(=O)N
InChI:   InChI=1/C12H23NO2/c1-8(2)10-5-4-9(3)6-12(10,15)7-11(13)14/h8-10,15H,4-7H2,1-3H3,(H2,13,14)/t9-,10-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -2.76705  SlogP: 1.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299206  Sterimol/B1: 2.39161  Sterimol/B2: 2.4599  Sterimol/B3: 4.57618
  Sterimol/B4: 7.17112  Sterimol/L: 10.9683 
 
 Surface and Volume Properties
  Accessible surface: 412.084  Positive charged surface: 308.371  Negative charged surface: 103.713  Volume: 224
  Hydrophobic surface: 254.071  Hydrophilic surface: 158.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.