MMsINC Database Search


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MMsINC code: MMs02999705

Type: Neutral
Formula: C₁₈H₁₃Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(OCc1c(nn(C)c1Cl)-c1ccccc1)=O

InChI:

InChI=1/C18H13Cl3N2O2/c1-23-17(21)14(16(22-23)11-5-3-2-4-6-11)10-25-18(24)13-8-7-12(19)9-15(13)20/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0197 kcal/mol

Physical Properties
Molecular Weight: 395.673 g/mol	logS: -6.77387	SlogP: 6.0299	Reactive groups: 0

Topological Properties
Globularity: 0.113779	Sterimol/B1: 2.31437	Sterimol/B2: 3.5107	Sterimol/B3: 5.25644
Sterimol/B4: 10.1467	Sterimol/L: 15.1797

Surface and Volume Properties
Accessible surface: 620.329	Positive charged surface: 272.201	Negative charged surface: 348.128	Volume: 334.375
Hydrophobic surface: 573.554	Hydrophilic surface: 46.775

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.