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PUBCHEM-ZINC06017796

 MMsINC code: MMs03493662
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1cc2CC3N(CCc4cc(OC)c(O)cc34)Cc2cc1OC
InChI:   InChI=1/C20H23NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.18116  SlogP: 3.43534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331756  Sterimol/B1: 2.47316  Sterimol/B2: 3.72355  Sterimol/B3: 5.21564
  Sterimol/B4: 5.38055  Sterimol/L: 17.9993 
 
 Surface and Volume Properties
  Accessible surface: 596.635  Positive charged surface: 482.172  Negative charged surface: 114.463  Volume: 328.25
  Hydrophobic surface: 514.885  Hydrophilic surface: 81.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03493663
PUBCHEM-ZINC06017796