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CHEMDIV-ZINC02466029

 MMsINC code: MMs00878302
Type: Neutral
Formula: C16H18N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NC(C)C
InChI:   InChI=1/C16H18N2O3/c1-9(2)17-16(19)14-13-6-4-10-8-11(20-3)5-7-12(10)15(13)21-18-14/h5,7-9H,4,6H2,1-3H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.96261  SlogP: 2.58694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287381  Sterimol/B1: 1.99545  Sterimol/B2: 4.1038  Sterimol/B3: 4.25905
  Sterimol/B4: 4.69081  Sterimol/L: 18.2714 
 
 Surface and Volume Properties
  Accessible surface: 529.611  Positive charged surface: 369.23  Negative charged surface: 160.381  Volume: 275.25
  Hydrophobic surface: 410.033  Hydrophilic surface: 119.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.