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IBS-ZINC05347794

 MMsINC code: MMs01942705
Type: Neutral
Formula: C19H23NO5
SMILES:   O1c2c(ccc(O)c2O)C(C)=C(CC(=O)NC2CCCCC2C)C1=O
InChI:   InChI=1/C19H23NO5/c1-10-5-3-4-6-14(10)20-16(22)9-13-11(2)12-7-8-15(21)17(23)18(12)25-19(13)24/h7-8,10,14,21,23H,3-6,9H2,1-2H3,(H,20,22)/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -4.11449  SlogP: 2.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611644  Sterimol/B1: 2.09401  Sterimol/B2: 3.68157  Sterimol/B3: 3.78184
  Sterimol/B4: 6.73885  Sterimol/L: 17.4936 
 
 Surface and Volume Properties
  Accessible surface: 592.152  Positive charged surface: 393.887  Negative charged surface: 198.265  Volume: 325.25
  Hydrophobic surface: 399.341  Hydrophilic surface: 192.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.