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PUBCHEM-ZINC05160090

 MMsINC code: MMs03215831
Type: Neutral
Formula: C13H16N2O3
SMILES:   O(C)c1cc2C3CCN(C(=O)C)C3(O)Nc2cc1
InChI:   InChI=1/C13H16N2O3/c1-8(16)15-6-5-11-10-7-9(18-2)3-4-12(10)14-13(11,15)17/h3-4,7,11,14,17H,5-6H2,1-2H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.62408  SlogP: 1.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118793  Sterimol/B1: 2.46559  Sterimol/B2: 3.44549  Sterimol/B3: 5.20631
  Sterimol/B4: 5.71492  Sterimol/L: 14.2941 
 
 Surface and Volume Properties
  Accessible surface: 459.639  Positive charged surface: 329.967  Negative charged surface: 129.672  Volume: 233.5
  Hydrophobic surface: 362.612  Hydrophilic surface: 97.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.