MMsINC Database Search


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MMsINC code: MMs00607327

Type: Neutral
Formula: C₁₉H₁₇ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OCc1ccccc1OC

InChI:

InChI=1/C19H17ClO4/c1-3-12-8-19(21)24-17-10-18(15(20)9-14(12)17)23-11-13-6-4-5-7-16(13)22-2/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7942 kcal/mol

Physical Properties
Molecular Weight: 344.794 g/mol	logS: -6.21957	SlogP: 4.9064	Reactive groups: 0

Topological Properties
Globularity: 0.0162305	Sterimol/B1: 2.09654	Sterimol/B2: 3.4982	Sterimol/B3: 4.27455
Sterimol/B4: 6.73913	Sterimol/L: 16.489

Surface and Volume Properties
Accessible surface: 592.717	Positive charged surface: 340.732	Negative charged surface: 251.986	Volume: 314.875
Hydrophobic surface: 494.288	Hydrophilic surface: 98.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.