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NCID-ZINC01767508

 MMsINC code: MMs02370206
Type: Neutral
Formula: C20H23NO5
SMILES:   O1c2cc(ccc2OC1)C(NCC(C)C)C(O)c1cc2OCOc2cc1
InChI:   InChI=1/C20H23NO5/c1-12(2)9-21-19(13-3-5-15-17(7-13)25-10-23-15)20(22)14-4-6-16-18(8-14)26-11-24-16/h3-8,12,19-22H,9-11H2,1-2H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.33169  SlogP: 3.3553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129258  Sterimol/B1: 2.40862  Sterimol/B2: 2.42088  Sterimol/B3: 5.01042
  Sterimol/B4: 9.10661  Sterimol/L: 16.7615 
 
 Surface and Volume Properties
  Accessible surface: 597.808  Positive charged surface: 419.298  Negative charged surface: 178.51  Volume: 338.25
  Hydrophobic surface: 420.281  Hydrophilic surface: 177.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02370207
NCID-ZINC01767508