MMsINC Database Search


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MMsINC code: MMs00965318

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1CC(=O)Nc2c1ccc(C)c2C

InChI:

InChI=1/C17H15Cl2NO/c1-9-3-5-13-14(8-16(21)20-17(13)10(9)2)12-6-4-11(18)7-15(12)19/h3-7,14H,8H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.663 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -5.39819	SlogP: 5.08434	Reactive groups: 0

Topological Properties
Globularity: 0.232153	Sterimol/B1: 3.29556	Sterimol/B2: 4.35969	Sterimol/B3: 5.27367
Sterimol/B4: 6.23207	Sterimol/L: 13.4518

Surface and Volume Properties
Accessible surface: 514.279	Positive charged surface: 224.829	Negative charged surface: 289.45	Volume: 285.875
Hydrophobic surface: 462.134	Hydrophilic surface: 52.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.