MMsINC Database Search


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MMsINC code: MMs02999704

Type: Neutral
Formula: C₁₈H₁₃Cl₃N₂O₂

SMILES:

Clc1cc(ccc1Cl)C(OCc1c(nn(C)c1Cl)-c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3927 kcal/mol

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

Topological Properties
Globularity: 0.115323	Sterimol/B1: 2.30865	Sterimol/B2: 4.58105	Sterimol/B3: 4.75026
Sterimol/B4: 10.1568	Sterimol/L: 15.2208

Surface and Volume Properties
Accessible surface: 624.114	Positive charged surface: 269.633	Negative charged surface: 354.482	Volume: 335.5
Hydrophobic surface: 568.447	Hydrophilic surface: 55.667

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.