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PUBCHEM-ZINC01337839

 MMsINC code: MMs02797786
Type: Neutral
Formula: C15H19NO4
SMILES:   o1c2cc(n(c2cc1)CC(=O)C(C)(C)C)C(OCC)=O
InChI:   InChI=1/C15H19NO4/c1-5-19-14(18)11-8-12-10(6-7-20-12)16(11)9-13(17)15(2,3)4/h6-8H,5,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.94212  SlogP: 3.2926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124289  Sterimol/B1: 2.75344  Sterimol/B2: 3.2321  Sterimol/B3: 4.19633
  Sterimol/B4: 7.42474  Sterimol/L: 12.9362 
 
 Surface and Volume Properties
  Accessible surface: 484.924  Positive charged surface: 289.709  Negative charged surface: 195.215  Volume: 270
  Hydrophobic surface: 353.06  Hydrophilic surface: 131.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.