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PUBCHEM-ZINC06067138

 MMsINC code: MMs03520062
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1c2c(ccc1O)C(C1N(C2)CCc2cc(OC)c(OC)cc12)C
InChI:   InChI=1/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.38293  SlogP: 3.99637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580637  Sterimol/B1: 2.03013  Sterimol/B2: 4.6389  Sterimol/B3: 4.85229
  Sterimol/B4: 5.95455  Sterimol/L: 16.6833 
 
 Surface and Volume Properties
  Accessible surface: 595.524  Positive charged surface: 473.214  Negative charged surface: 122.311  Volume: 345.625
  Hydrophobic surface: 506.638  Hydrophilic surface: 88.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03520063
PUBCHEM-ZINC06067138