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IBS-ZINC04085305

 MMsINC code: MMs01879538
Type: Neutral
Formula: C22H25NO5
SMILES:   O1c2c(C=C(c3cc(OC)ccc3OC)C1=O)ccc(O)c2CN(CC)CC
InChI:   InChI=1/C22H25NO5/c1-5-23(6-2)13-18-19(24)9-7-14-11-17(22(25)28-21(14)18)16-12-15(26-3)8-10-20(16)27-4/h7-12,24H,5-6,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -4.81317  SlogP: 3.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131861  Sterimol/B1: 2.19059  Sterimol/B2: 2.72335  Sterimol/B3: 6.922
  Sterimol/B4: 7.60023  Sterimol/L: 16.6528 
 
 Surface and Volume Properties
  Accessible surface: 659.051  Positive charged surface: 483.289  Negative charged surface: 175.762  Volume: 371.125
  Hydrophobic surface: 526.991  Hydrophilic surface: 132.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01879539
IBS-ZINC04085305