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MMsINC code: MMs02412061

Type: Tautomer
Formula: C₁₇H₁₅ClO₂

SMILES:

Clc1ccccc1CCC(=O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C17H15ClO2/c18-16-9-5-4-6-13(16)10-11-15(19)12-17(20)14-7-2-1-3-8-14/h1-9,12,20H,10-11H2/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7416 kcal/mol

Physical Properties
Molecular Weight: 286.758 g/mol	logS: -4.31527	SlogP: 4.44077	Reactive groups: 1

Topological Properties
Globularity: 0.0974346	Sterimol/B1: 2.44637	Sterimol/B2: 3.59403	Sterimol/B3: 4.65544
Sterimol/B4: 6.99082	Sterimol/L: 15.3395

Surface and Volume Properties
Accessible surface: 525.282	Positive charged surface: 278.747	Negative charged surface: 246.535	Volume: 275
Hydrophobic surface: 469.369	Hydrophilic surface: 55.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02412059
NCID-ZINC04880023