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PUBCHEM-ZINC02012418

 MMsINC code: MMs02850106
Type: Neutral
Formula: C16H19NO3
SMILES:   O(C)c1cc2c(n(CC=C)c(C)c2CC(OC)=O)cc1
InChI:   InChI=1/C16H19NO3/c1-5-8-17-11(2)13(10-16(18)20-4)14-9-12(19-3)6-7-15(14)17/h5-7,9H,1,8,10H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.87199  SlogP: 3.12619  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0842415  Sterimol/B1: 2.85613  Sterimol/B2: 3.12125  Sterimol/B3: 3.32211
  Sterimol/B4: 9.64851  Sterimol/L: 13.3578 
 
 Surface and Volume Properties
  Accessible surface: 529.144  Positive charged surface: 372.008  Negative charged surface: 153.275  Volume: 278.75
  Hydrophobic surface: 430.299  Hydrophilic surface: 98.845
 
 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.