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PUBCHEM-ZINC05509049

 MMsINC code: MMs03291131
Type: Neutral
Formula: C21H19NO5
SMILES:   O1c2cc(OC)c(c3c2c2c(c4OCOc4cc2cc3)C1=O)CCN(C)C
InChI:   InChI=1/C21H19NO5/c1-22(2)7-6-12-13-5-4-11-8-16-20(26-10-25-16)19-17(11)18(13)15(27-21(19)23)9-14(12)24-3/h4-5,8-9H,6-7,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.95934  SlogP: 3.36697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431171  Sterimol/B1: 2.27388  Sterimol/B2: 2.41733  Sterimol/B3: 4.31902
  Sterimol/B4: 8.15108  Sterimol/L: 17.0333 
 
 Surface and Volume Properties
  Accessible surface: 587.459  Positive charged surface: 433.616  Negative charged surface: 133.263  Volume: 332.5
  Hydrophobic surface: 473.805  Hydrophilic surface: 113.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03291132
PUBCHEM-ZINC05509049