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IBS-ZINC05388057

 MMsINC code: MMs01945031
Type: Neutral
Formula: C21H23NO4
SMILES:   o1cccc1\C=C/1\Oc2c(ccc(O)c2CN2CC(CC(C2)C)C)C\1=O
InChI:   InChI=1/C21H23NO4/c1-13-8-14(2)11-22(10-13)12-17-18(23)6-5-16-20(24)19(26-21(16)17)9-15-4-3-7-25-15/h3-7,9,13-14,23H,8,10-12H2,1-2H3/b19-9-/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.96725  SlogP: 4.3457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128934  Sterimol/B1: 2.25712  Sterimol/B2: 5.05678  Sterimol/B3: 5.29196
  Sterimol/B4: 6.4838  Sterimol/L: 14.6491 
 
 Surface and Volume Properties
  Accessible surface: 588.247  Positive charged surface: 387.02  Negative charged surface: 201.227  Volume: 340.25
  Hydrophobic surface: 463.499  Hydrophilic surface: 124.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01945032
IBS-ZINC05388057