MMsINC Database Search


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MMsINC code: MMs01713171

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OC(=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H12Cl2O3/c21-12-9-10-15(22)18(11-12)25-20(23)19-13-5-1-3-7-16(13)24-17-8-4-2-6-14(17)19/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1556 kcal/mol

Physical Properties
Molecular Weight: 371.219 g/mol	logS: -7.2204	SlogP: 5.8366	Reactive groups: 0

Topological Properties
Globularity: 0.157665	Sterimol/B1: 2.49227	Sterimol/B2: 3.96583	Sterimol/B3: 4.99949
Sterimol/B4: 9.67039	Sterimol/L: 13.5764

Surface and Volume Properties
Accessible surface: 577.92	Positive charged surface: 247.566	Negative charged surface: 330.354	Volume: 318.625
Hydrophobic surface: 561.03	Hydrophilic surface: 16.89

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.