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MMsINC code: MMs02412059

Type: Neutral
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)=59.0511 kcal/mol

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

Topological Properties
Globularity: 0.0463966	Sterimol/B1: 3.27153	Sterimol/B2: 3.69482	Sterimol/B3: 4.62021
Sterimol/B4: 5.21776	Sterimol/L: 17.0936

Surface and Volume Properties
Accessible surface: 530.588	Positive charged surface: 265.351	Negative charged surface: 265.237	Volume: 275.375
Hydrophobic surface: 477.891	Hydrophilic surface: 52.697

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:

Ions/Tautomers related molecules

MMs02412062 NCID-ZINC04880023	MMs02412061 NCID-ZINC04880023	MMs02412060 NCID-ZINC04880023
MMs02412063 NCID-ZINC04880023