MMsINC Database Search


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MMsINC code: MMs03550630

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H15Cl2NO2/c1-22-14-6-2-13(3-7-14)11-20-17(21)9-5-12-4-8-15(18)16(19)10-12/h2-10H,11H2,1H3,(H,20,21)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9421 kcal/mol

Physical Properties
Molecular Weight: 336.218 g/mol	logS: -5.32369	SlogP: 4.598	Reactive groups: 0

Topological Properties
Globularity: 0.0367279	Sterimol/B1: 2.97066	Sterimol/B2: 4.05045	Sterimol/B3: 4.53754
Sterimol/B4: 6.09411	Sterimol/L: 19.2983

Surface and Volume Properties
Accessible surface: 599.744	Positive charged surface: 298.19	Negative charged surface: 301.554	Volume: 304.75
Hydrophobic surface: 533.005	Hydrophilic surface: 66.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.