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IBS-ZINC06759335

 MMsINC code: MMs01969552
Type: Neutral
Formula: C22H25NO6
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccc(OC)c(OC)c1OC)c(cc(O)c2CN(C)C)C
InChI:   InChI=1/C22H25NO6/c1-12-9-15(24)14(11-23(2)3)21-18(12)19(25)17(29-21)10-13-7-8-16(26-4)22(28-6)20(13)27-5/h7-10,24H,11H2,1-6H3/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.68305  SlogP: 3.67062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496197  Sterimol/B1: 2.38658  Sterimol/B2: 3.41319  Sterimol/B3: 3.57508
  Sterimol/B4: 9.62021  Sterimol/L: 16.3522 
 
 Surface and Volume Properties
  Accessible surface: 663.502  Positive charged surface: 533.098  Negative charged surface: 130.404  Volume: 382.875
  Hydrophobic surface: 562.269  Hydrophilic surface: 101.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01969553
IBS-ZINC06759335