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IBS-ZINC02119074

 MMsINC code: MMs01789658
Type: Neutral
Formula: C21H23NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)c1cc(ccc1O)C)c2OC
InChI:   InChI=1/C21H23NO5/c1-12-4-5-16(23)14(8-12)17(24)10-15-19-13(6-7-22(15)2)9-18-20(21(19)25-3)27-11-26-18/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.53882  SlogP: 3.33539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28247  Sterimol/B1: 3.7029  Sterimol/B2: 6.13692  Sterimol/B3: 6.2194
  Sterimol/B4: 6.51048  Sterimol/L: 13.7632 
 
 Surface and Volume Properties
  Accessible surface: 595.819  Positive charged surface: 456.532  Negative charged surface: 139.287  Volume: 346.625
  Hydrophobic surface: 494.774  Hydrophilic surface: 101.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01789659
IBS-ZINC02119074