MMsINC Database Search


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MMsINC code: MMs00200952

Type: Neutral
Formula: C₁₉H₁₅Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)CC)c1cc(Cl)c2c(nccc2)c1O

InChI:

InChI=1/C19H15Cl3N2O2/c1-2-16(25)24-17(12-6-5-10(20)8-14(12)21)13-9-15(22)11-4-3-7-23-18(11)19(13)26/h3-9,17,26H,2H2,1H3,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8682 kcal/mol

Physical Properties
Molecular Weight: 409.7 g/mol	logS: -5.9375	SlogP: 5.6117	Reactive groups: 0

Topological Properties
Globularity: 0.170193	Sterimol/B1: 2.0816	Sterimol/B2: 3.92854	Sterimol/B3: 5.26045
Sterimol/B4: 11.8958	Sterimol/L: 13.7754

Surface and Volume Properties
Accessible surface: 615.949	Positive charged surface: 283.458	Negative charged surface: 327.485	Volume: 343.875
Hydrophobic surface: 510.826	Hydrophilic surface: 105.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.