MMsINC Database Search


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

MMsINC code: MMs03150738

Type: Neutral
Formula: C₂₄H₁₇ClO₃

SMILES:

Clc1ccccc1-c1oc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H17ClO3/c1-16-6-8-17(9-7-16)22-13-11-18(27-22)10-12-21(26)24-15-14-23(28-24)19-4-2-3-5-20(19)25/h2-15H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9232 kcal/mol

Physical Properties
Molecular Weight: 388.85 g/mol	logS: -9.46522	SlogP: 7.06452	Reactive groups: 1

Topological Properties
Globularity: 0.0179909	Sterimol/B1: 2.78939	Sterimol/B2: 3.29995	Sterimol/B3: 3.9038
Sterimol/B4: 9.69917	Sterimol/L: 17.1889

Surface and Volume Properties
Accessible surface: 687.388	Positive charged surface: 338.361	Negative charged surface: 349.027	Volume: 367.25
Hydrophobic surface: 645.886	Hydrophilic surface: 41.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.