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NCID-ZINC01599267

 MMsINC code: MMs02252622
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)c1ccccc1N)CCC(C)C
InChI:   InChI=1/C12H17NO2/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9H,7-8,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -3.04691  SlogP: 2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297201  Sterimol/B1: 2.44006  Sterimol/B2: 3.06086  Sterimol/B3: 3.59396
  Sterimol/B4: 5.56554  Sterimol/L: 14.7543 
 
 Surface and Volume Properties
  Accessible surface: 455.074  Positive charged surface: 307.366  Negative charged surface: 147.708  Volume: 217.25
  Hydrophobic surface: 334.199  Hydrophilic surface: 120.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.