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CHEMDIV-ZINC03900188

 MMsINC code: MMs00918269
Type: Neutral
Formula: C21H21NO5
SMILES:   O1c2cc(ccc2OC1)C1NC(C(C)C(=O)C1C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H21NO5/c1-11-19(13-3-5-15-17(7-13)26-9-24-15)22-20(12(2)21(11)23)14-4-6-16-18(8-14)27-10-25-16/h3-8,11-12,19-20,22H,9-10H2,1-2H3/t11-,12+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -3.45105  SlogP: 3.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997594  Sterimol/B1: 2.14973  Sterimol/B2: 3.14646  Sterimol/B3: 4.45536
  Sterimol/B4: 8.70496  Sterimol/L: 15.6707 
 
 Surface and Volume Properties
  Accessible surface: 571.175  Positive charged surface: 374.553  Negative charged surface: 196.622  Volume: 331.875
  Hydrophobic surface: 389.73  Hydrophilic surface: 181.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00918270
CHEMDIV-ZINC03900188