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IBS-ZINC02133750

 MMsINC code: MMs01793528
Type: Neutral
Formula: C22H27NO6
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)c1cc(OC)c(OC)cc1)c2OC
InChI:   InChI=1/C22H27NO6/c1-23-8-7-14-10-19-21(29-12-28-19)22(27-4)20(14)15(23)11-16(24)13-5-6-17(25-2)18(9-13)26-3/h5-6,9-10,15-16,24H,7-8,11-12H2,1-4H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.11 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: 0.132594  Sterimol/B1: 2.39838  Sterimol/B2: 4.0023  Sterimol/B3: 4.46366
  Sterimol/B4: 9.58201  Sterimol/L: 15.1682 
 
 Surface and Volume Properties
  Accessible surface: 641.113  Positive charged surface: 530.155  Negative charged surface: 110.958  Volume: 376.625
  Hydrophobic surface: 555.92  Hydrophilic surface: 85.193
 
 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


MMs01793529
IBS-ZINC02133750