MMsINC Database Search


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MMsINC code: MMs02899759

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1cc(ccc1)COc1cc2OC(=O)C(=Cc2cc1)c1ccccc1

InChI:

InChI=1/C22H15ClO3/c23-18-8-4-5-15(11-18)14-25-19-10-9-17-12-20(16-6-2-1-3-7-16)22(24)26-21(17)13-19/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.58 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -7.10106	SlogP: 5.645	Reactive groups: 0

Topological Properties
Globularity: 0.0376536	Sterimol/B1: 3.39049	Sterimol/B2: 3.42674	Sterimol/B3: 3.7266
Sterimol/B4: 4.73957	Sterimol/L: 20.5158

Surface and Volume Properties
Accessible surface: 629.551	Positive charged surface: 299.932	Negative charged surface: 329.619	Volume: 335
Hydrophobic surface: 564.448	Hydrophilic surface: 65.103

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.