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IBS-ZINC04029311

 MMsINC code: MMs01875867
Type: Neutral
Formula: C22H27NO6
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)c1ccc(OC)cc1OC)c2OC
InChI:   InChI=1/C22H27NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-6-5-14(25-2)10-18(15)26-3/h5-6,9-10,16-17,24H,7-8,11-12H2,1-4H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -3.31357  SlogP: 3.28477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134462  Sterimol/B1: 2.36389  Sterimol/B2: 4.31589  Sterimol/B3: 4.35812
  Sterimol/B4: 9.76124  Sterimol/L: 15.1958 
 
 Surface and Volume Properties
  Accessible surface: 632.217  Positive charged surface: 519.487  Negative charged surface: 112.73  Volume: 378
  Hydrophobic surface: 554.464  Hydrophilic surface: 77.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs01875868
IBS-ZINC04029311