MMsINC Database Search


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MMsINC code: MMs02471327

Type: Neutral
Formula: C₂₀H₁₃ClO₂

SMILES:

Clc1c2c(ccc1)C(OC2(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C20H13ClO2/c21-17-13-7-12-16-18(17)20(23-19(16)22,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7407 kcal/mol

Physical Properties
Molecular Weight: 320.775 g/mol	logS: -6.1591	SlogP: 5.1138	Reactive groups: 0

Topological Properties
Globularity: 0.346949	Sterimol/B1: 2.64495	Sterimol/B2: 3.8343	Sterimol/B3: 5.84565
Sterimol/B4: 9.36057	Sterimol/L: 11.5607

Surface and Volume Properties
Accessible surface: 502.155	Positive charged surface: 239.934	Negative charged surface: 262.221	Volume: 293.625
Hydrophobic surface: 448.949	Hydrophilic surface: 53.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.