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IBS-ZINC04028331

 MMsINC code: MMs01875535
Type: Neutral
Formula: C21H27NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)C1CCC(=CC1)C)c2OC
InChI:   InChI=1/C21H27NO4/c1-13-4-6-14(7-5-13)17(23)11-16-19-15(8-9-22(16)2)10-18-20(21(19)24-3)26-12-25-18/h4,10,14,16H,5-9,11-12H2,1-3H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -2.67955  SlogP: 3.75397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208931  Sterimol/B1: 3.84961  Sterimol/B2: 5.46737  Sterimol/B3: 6.25797
  Sterimol/B4: 6.65563  Sterimol/L: 14.1406 
 
 Surface and Volume Properties
  Accessible surface: 591.193  Positive charged surface: 473.046  Negative charged surface: 118.147  Volume: 351.625
  Hydrophobic surface: 515.328  Hydrophilic surface: 75.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01875536
IBS-ZINC04028331