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MMsINC code: MMs02266044

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cc(C)c(C)c2C(O)=O)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C19H16O5/c1-10-8-14-15(20)9-16(12-4-6-13(23-3)7-5-12)24-18(14)17(11(10)2)19(21)22/h4-9H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7188 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.51611	SlogP: 3.62644	Reactive groups: 1

Topological Properties
Globularity: 0.0111183	Sterimol/B1: 2.80509	Sterimol/B2: 2.93603	Sterimol/B3: 4.16631
Sterimol/B4: 6.49751	Sterimol/L: 17.2995

Surface and Volume Properties
Accessible surface: 558.619	Positive charged surface: 321.628	Negative charged surface: 236.99	Volume: 298.875
Hydrophobic surface: 425.364	Hydrophilic surface: 133.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02266045
NCID-ZINC01616587