MMsINC Database Search


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MMsINC code: MMs00078733

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C(CCC)=C(c2cc1)C

InChI:

InChI=1/C20H19ClO3/c1-3-4-18-13(2)17-10-9-16(11-19(17)24-20(18)22)23-12-14-5-7-15(21)8-6-14/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6376 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -6.70136	SlogP: 5.678	Reactive groups: 0

Topological Properties
Globularity: 0.0383983	Sterimol/B1: 3.08277	Sterimol/B2: 4.14294	Sterimol/B3: 4.16407
Sterimol/B4: 4.37069	Sterimol/L: 20.5314

Surface and Volume Properties
Accessible surface: 609.207	Positive charged surface: 320.883	Negative charged surface: 288.324	Volume: 325.125
Hydrophobic surface: 522.893	Hydrophilic surface: 86.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.