MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02820147

Type: Tautomer
Formula: C₁₇H₁₃ClO₃

SMILES:

Clc1ccccc1C(=O)C/C(/O)=C\C(=O)c1ccccc1

InChI:

InChI=1/C17H13ClO3/c18-15-9-5-4-8-14(15)17(21)11-13(19)10-16(20)12-6-2-1-3-7-12/h1-10,19H,11H2/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4937 kcal/mol

Physical Properties
Molecular Weight: 300.741 g/mol	logS: -4.58515	SlogP: 4.2376	Reactive groups: 1

Topological Properties
Globularity: 0.0774525	Sterimol/B1: 3.32258	Sterimol/B2: 3.71963	Sterimol/B3: 5.02569
Sterimol/B4: 6.92914	Sterimol/L: 15.2417

Surface and Volume Properties
Accessible surface: 517.965	Positive charged surface: 248.825	Negative charged surface: 269.14	Volume: 273.5
Hydrophobic surface: 445.908	Hydrophilic surface: 72.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02820145
PUBCHEM-ZINC01760588