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PUBCHEM-ZINC00364055

 MMsINC code: MMs02663455
Type: Neutral
Formula: C11H17NO2
SMILES:   o1cccc1C(=O)NC(CC(C)C)C
InChI:   InChI=1/C11H17NO2/c1-8(2)7-9(3)12-11(13)10-5-4-6-14-10/h4-6,8-9H,7H2,1-3H3,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -3.16921  SlogP: 2.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144722  Sterimol/B1: 2.42561  Sterimol/B2: 2.59235  Sterimol/B3: 4.12364
  Sterimol/B4: 6.41337  Sterimol/L: 12.9823 
 
 Surface and Volume Properties
  Accessible surface: 438.272  Positive charged surface: 268.73  Negative charged surface: 169.542  Volume: 206.125
  Hydrophobic surface: 332.611  Hydrophilic surface: 105.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.