MMsINC Database Search


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MMsINC code: MMs01819206

Type: Neutral
Formula: C₂₀H₁₁Cl₃N₂O

SMILES:

Clc1cc(ccc1Cl)-c1nc(Oc2ccc(Cl)cc2)c2c(n1)cccc2

InChI:

InChI=1/C20H11Cl3N2O/c21-13-6-8-14(9-7-13)26-20-15-3-1-2-4-18(15)24-19(25-20)12-5-10-16(22)17(23)11-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7852 kcal/mol

Physical Properties
Molecular Weight: 401.68 g/mol	logS: -9.11692	SlogP: 7.0493	Reactive groups: 0

Topological Properties
Globularity: 0.0727953	Sterimol/B1: 3.56419	Sterimol/B2: 3.74043	Sterimol/B3: 3.98242
Sterimol/B4: 9.7166	Sterimol/L: 14.8324

Surface and Volume Properties
Accessible surface: 621.1	Positive charged surface: 238.196	Negative charged surface: 371.755	Volume: 340
Hydrophobic surface: 591.213	Hydrophilic surface: 29.887

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.