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NCID-ZINC01579767

 MMsINC code: MMs02237518
Type: Neutral
Formula: C21H23NO5
SMILES:   O1c2c3c(ccc2OC1)C(C1N(CCc2cc(OC)c(OC)cc12)C3)CO
InChI:   InChI=1/C21H23NO5/c1-24-18-7-12-5-6-22-9-15-13(3-4-17-21(15)27-11-26-17)16(10-23)20(22)14(12)8-19(18)25-2/h3-4,7-8,16,20,23H,5-6,9-11H2,1-2H3/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.605 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: 0.0737111  Sterimol/B1: 3.77696  Sterimol/B2: 3.92392  Sterimol/B3: 4.0892
  Sterimol/B4: 6.86721  Sterimol/L: 17.3657 
 
 Surface and Volume Properties
  Accessible surface: 595.168  Positive charged surface: 483.359  Negative charged surface: 111.809  Volume: 345.25
  Hydrophobic surface: 481.993  Hydrophilic surface: 113.175
 
 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


MMs02237519
NCID-ZINC01579767