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PUBCHEM-ZINC05578374

 MMsINC code: MMs03312777
Type: Neutral
Formula: C19H21NO6
SMILES:   O(CC(=O)Nc1cc(OC)c(OC)cc1C(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C19H21NO6/c1-11-5-6-15(12(2)7-11)26-10-18(21)20-14-9-17(25-4)16(24-3)8-13(14)19(22)23/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -4.13624  SlogP: 3.03634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218784  Sterimol/B1: 3.13241  Sterimol/B2: 3.63912  Sterimol/B3: 5.13291
  Sterimol/B4: 6.81758  Sterimol/L: 19.488 
 
 Surface and Volume Properties
  Accessible surface: 647.239  Positive charged surface: 459.844  Negative charged surface: 187.396  Volume: 334.75
  Hydrophobic surface: 507.409  Hydrophilic surface: 139.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03312778
PUBCHEM-ZINC05578374