MMsINC Database Search


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MMsINC code: MMs02617987

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)cc(\C=C\C(=O)NCc2ccccc2)c1OC

InChI:

InChI=1/C17H15Cl2NO2/c1-22-17-13(9-14(18)10-15(17)19)7-8-16(21)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,21)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3516 kcal/mol

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

Topological Properties
Globularity: 0.0423017	Sterimol/B1: 2.50246	Sterimol/B2: 3.38899	Sterimol/B3: 4.10803
Sterimol/B4: 8.61886	Sterimol/L: 17.9929

Surface and Volume Properties
Accessible surface: 591.464	Positive charged surface: 290.755	Negative charged surface: 300.708	Volume: 305.75
Hydrophobic surface: 525.276	Hydrophilic surface: 66.188

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.