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MMsINC code: MMs01845596

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1cc(ccc1)COc1cc2OC(=O)C(CC(O)=O)=C(c2cc1)C

InChI:

InChI=1/C19H15ClO5/c1-11-15-6-5-14(24-10-12-3-2-4-13(20)7-12)8-17(15)25-19(23)16(11)9-18(21)22/h2-8H,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7556 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -5.54132	SlogP: 4.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0483303	Sterimol/B1: 2.21486	Sterimol/B2: 3.93074	Sterimol/B3: 4.3714
Sterimol/B4: 6.4388	Sterimol/L: 18.9656

Surface and Volume Properties
Accessible surface: 592.536	Positive charged surface: 295.635	Negative charged surface: 296.901	Volume: 315.875
Hydrophobic surface: 438.904	Hydrophilic surface: 153.632

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

MMs01845597
IBS-ZINC02369582