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MMsINC code: MMs02604214

Type: Neutral
Formula: C₂₂H₁₅ClO₆

SMILES:

Clc1cc2c(OC(=C(OCc3oc(cc3)C(O)=O)C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H15ClO6/c1-12-2-4-13(5-3-12)20-21(27-11-15-7-9-18(28-15)22(25)26)19(24)16-10-14(23)6-8-17(16)29-20/h2-10H,11H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2607 kcal/mol

Physical Properties
Molecular Weight: 410.809 g/mol	logS: -7.4849	SlogP: 5.36672	Reactive groups: 1

Topological Properties
Globularity: 0.0430163	Sterimol/B1: 2.29443	Sterimol/B2: 3.15447	Sterimol/B3: 3.26463
Sterimol/B4: 11.6687	Sterimol/L: 17.1714

Surface and Volume Properties
Accessible surface: 646.942	Positive charged surface: 326.371	Negative charged surface: 320.571	Volume: 358.625
Hydrophobic surface: 491.093	Hydrophilic surface: 155.849

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02604215
OTAVA-ZINC05606411