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MMsINC code: MMs02412062

Type: Tautomer
Formula: C₁₇H₁₅ClO₂

SMILES:

Clc1ccccc1CC/C(/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/h1-9,12,19H,10-11H2/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1711 kcal/mol

Physical Properties
Molecular Weight: 286.758 g/mol	logS: -4.31527	SlogP: 4.59737	Reactive groups: 1

Topological Properties
Globularity: 0.0168894	Sterimol/B1: 2.69799	Sterimol/B2: 2.75799	Sterimol/B3: 3.19957
Sterimol/B4: 5.91193	Sterimol/L: 16.7576

Surface and Volume Properties
Accessible surface: 524.957	Positive charged surface: 254.617	Negative charged surface: 270.34	Volume: 276
Hydrophobic surface: 461.927	Hydrophilic surface: 63.03

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