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MMsINC code: MMs03339749

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

OC(=O)/C(=C/c1c2c3c(CCc3ccc2)cc1)/C(=C\C(O)=O)/C

InChI:

InChI=1/C19H16O4/c1-11(9-17(20)21)16(19(22)23)10-14-8-7-13-6-5-12-3-2-4-15(14)18(12)13/h2-4,7-10H,5-6H2,1H3,(H,20,21)(H,22,23)/b11-9+,16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.065 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.42543	SlogP: 3.43724	Reactive groups: 0

Topological Properties
Globularity: 0.0465829	Sterimol/B1: 2.55704	Sterimol/B2: 3.64062	Sterimol/B3: 4.37765
Sterimol/B4: 6.12813	Sterimol/L: 16.2416

Surface and Volume Properties
Accessible surface: 533.509	Positive charged surface: 299.104	Negative charged surface: 224.69	Volume: 290.25
Hydrophobic surface: 369.953	Hydrophilic surface: 163.556

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03339750
PUBCHEM-ZINC05664767