MMsINC Database Search


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

MMsINC code: MMs00699574

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1ccccc1COc1cc2OC=C(C(=O)c2cc1)c1ccccc1

InChI:

InChI=1/C22H15ClO3/c23-20-9-5-4-8-16(20)13-25-17-10-11-18-21(12-17)26-14-19(22(18)24)15-6-2-1-3-7-15/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8073 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -6.81185	SlogP: 5.8016	Reactive groups: 1

Topological Properties
Globularity: 0.0122379	Sterimol/B1: 2.85458	Sterimol/B2: 2.92287	Sterimol/B3: 4.30411
Sterimol/B4: 4.63232	Sterimol/L: 20.5737

Surface and Volume Properties
Accessible surface: 610.578	Positive charged surface: 291.52	Negative charged surface: 319.058	Volume: 336
Hydrophobic surface: 575.97	Hydrophilic surface: 34.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.