MMsINC Database Search


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MMsINC code: MMs01508744

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

o1cc(c2c1cc(OC)cc2)CC(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H16O6/c1-22-15-7-8-16-13(11-24-17(16)10-15)9-18(20)25-14-5-3-12(4-6-14)19(21)23-2/h3-8,10-11H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0607 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.43785	SlogP: 3.37607	Reactive groups: 0

Topological Properties
Globularity: 0.0576812	Sterimol/B1: 2.18806	Sterimol/B2: 3.55766	Sterimol/B3: 3.88401
Sterimol/B4: 8.6343	Sterimol/L: 17.7499

Surface and Volume Properties
Accessible surface: 614.553	Positive charged surface: 401.603	Negative charged surface: 209.114	Volume: 313.125
Hydrophobic surface: 524.192	Hydrophilic surface: 90.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.