MMsINC Database Search


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MMsINC code: MMs01615979

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)CN(C(=O)\C=C\c1cc(OC)ccc1)C

InChI:

InChI=1/C18H17Cl2NO2/c1-21(12-14-6-4-8-16(19)18(14)20)17(22)10-9-13-5-3-7-15(11-13)23-2/h3-11H,12H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4189 kcal/mol

Physical Properties
Molecular Weight: 350.245 g/mol	logS: -5.2177	SlogP: 4.9402	Reactive groups: 0

Topological Properties
Globularity: 0.0637026	Sterimol/B1: 2.42991	Sterimol/B2: 3.21698	Sterimol/B3: 4.55388
Sterimol/B4: 6.24864	Sterimol/L: 19.4093

Surface and Volume Properties
Accessible surface: 590.768	Positive charged surface: 318.435	Negative charged surface: 272.333	Volume: 320.375
Hydrophobic surface: 548.454	Hydrophilic surface: 42.314

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.