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MMsINC code: MMs02565473

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC(C(O)=O)C)=C1c1ccccc1

InChI:

InChI=1/C19H16O5/c1-11-8-9-14-15(10-11)24-17(13-6-4-3-5-7-13)18(16(14)20)23-12(2)19(21)22/h3-10,12H,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3614 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.43187	SlogP: 3.42862	Reactive groups: 1

Topological Properties
Globularity: 0.0668388	Sterimol/B1: 2.90856	Sterimol/B2: 3.90989	Sterimol/B3: 4.06294
Sterimol/B4: 6.38098	Sterimol/L: 14.9326

Surface and Volume Properties
Accessible surface: 539.196	Positive charged surface: 318.591	Negative charged surface: 220.604	Volume: 302.875
Hydrophobic surface: 416.856	Hydrophilic surface: 122.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02565474
OTAVA-ZINC01907331