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NCID-ZINC01562610

 MMsINC code: MMs02224521
Type: Neutral
Formula: C21H23NO5
SMILES:   O1c2c(OC1)cc1CCN3C(c1c2)C(c1cc(OC)c(OC)cc1C3)CO
InChI:   InChI=1/C21H23NO5/c1-24-17-6-13-9-22-4-3-12-5-19-20(27-11-26-19)8-15(12)21(22)16(10-23)14(13)7-18(17)25-2/h5-8,16,21,23H,3-4,9-11H2,1-2H3/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.11985  SlogP: 2.98327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594049  Sterimol/B1: 2.94612  Sterimol/B2: 3.61712  Sterimol/B3: 4.17791
  Sterimol/B4: 7.47588  Sterimol/L: 16.9144 
 
 Surface and Volume Properties
  Accessible surface: 602.223  Positive charged surface: 486.527  Negative charged surface: 115.696  Volume: 344.75
  Hydrophobic surface: 482.068  Hydrophilic surface: 120.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02224522
NCID-ZINC01562610