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MMsINC code: MMs02604222

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1cc2c(OC(=C(OC(C(O)=O)C)C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H15ClO5/c1-10-3-5-12(6-4-10)17-18(24-11(2)19(22)23)16(21)14-9-13(20)7-8-15(14)25-17/h3-9,11H,1-2H3,(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3834 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -6.16616	SlogP: 4.08202	Reactive groups: 1

Topological Properties
Globularity: 0.0686327	Sterimol/B1: 3.05644	Sterimol/B2: 3.30705	Sterimol/B3: 3.42659
Sterimol/B4: 8.86766	Sterimol/L: 16.3749

Surface and Volume Properties
Accessible surface: 577.61	Positive charged surface: 299.839	Negative charged surface: 277.771	Volume: 316.875
Hydrophobic surface: 446.102	Hydrophilic surface: 131.508

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

MMs02604223
OTAVA-ZINC05606437