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IBS-ZINC02129884

 MMsINC code: MMs01792472
Type: Neutral
Formula: C19H21NO4
SMILES:   O1c2c(cccc2)C(=O)NC1c1cc(OC)c(OC(CC)C)cc1
InChI:   InChI=1/C19H21NO4/c1-4-12(2)23-16-10-9-13(11-17(16)22-3)19-20-18(21)14-7-5-6-8-15(14)24-19/h5-12,19H,4H2,1-3H3,(H,20,21)/t12-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -4.33581  SlogP: 3.789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231762  Sterimol/B1: 2.96164  Sterimol/B2: 3.65111  Sterimol/B3: 6.17203
  Sterimol/B4: 7.61491  Sterimol/L: 12.7683 
 
 Surface and Volume Properties
  Accessible surface: 585.103  Positive charged surface: 398.565  Negative charged surface: 186.538  Volume: 318.5
  Hydrophobic surface: 453.19  Hydrophilic surface: 131.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.