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MMsINC code: MMs03248611

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

o1c(C)c(cc1C(O)=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H16O4/c1-13-16(11-18(23-13)19(20)21)12-22-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6199 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.6639	SlogP: 4.79862	Reactive groups: 0

Topological Properties
Globularity: 0.00369477	Sterimol/B1: 1.969	Sterimol/B2: 2.37401	Sterimol/B3: 2.51167
Sterimol/B4: 7.45908	Sterimol/L: 19.3349

Surface and Volume Properties
Accessible surface: 572.805	Positive charged surface: 297.037	Negative charged surface: 265.199	Volume: 297.875
Hydrophobic surface: 453.417	Hydrophilic surface: 119.388

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03248612
PUBCHEM-ZINC05360995