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PUBCHEM-ZINC05855778

 MMsINC code: MMs03419535
Type: Neutral
Formula: C17H21NO4
SMILES:   O1CCc2c([nH]c3c2cccc3C(O)C)C1CC(OCC)=O
InChI:   InChI=1/C17H21NO4/c1-3-21-15(20)9-14-17-13(7-8-22-14)12-6-4-5-11(10(2)19)16(12)18-17/h4-6,10,14,18-19H,3,7-9H2,1-2H3/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -2.8433  SlogP: 2.97917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508842  Sterimol/B1: 2.55731  Sterimol/B2: 3.59304  Sterimol/B3: 4.05878
  Sterimol/B4: 7.48939  Sterimol/L: 16.2496 
 
 Surface and Volume Properties
  Accessible surface: 563.487  Positive charged surface: 391.114  Negative charged surface: 166.958  Volume: 293.625
  Hydrophobic surface: 424.855  Hydrophilic surface: 138.632
 
 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.