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MMsINC code: MMs01876713

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)c3ccccc3)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C19H16O5/c1-11-12(2)19(22)24-16-10-14(8-9-15(11)16)23-17(18(20)21)13-6-4-3-5-7-13/h3-10,17H,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.859 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.93247	SlogP: 3.6992	Reactive groups: 0

Topological Properties
Globularity: 0.054779	Sterimol/B1: 2.65319	Sterimol/B2: 3.54914	Sterimol/B3: 4.45263
Sterimol/B4: 6.45416	Sterimol/L: 16.8032

Surface and Volume Properties
Accessible surface: 561.008	Positive charged surface: 304.882	Negative charged surface: 256.125	Volume: 299.25
Hydrophobic surface: 421.926	Hydrophilic surface: 139.082

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

MMs01876714
IBS-ZINC04040152