MMsINC Database Search


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

MMsINC code: MMs02713503

Type: Neutral
Formula: C₂₀H₁₅ClO₃

SMILES:

Clc1ccccc1OCc1cc(ccc1)C(Oc1ccccc1)=O

InChI:

InChI=1/C20H15ClO3/c21-18-11-4-5-12-19(18)23-14-15-7-6-8-16(13-15)20(22)24-17-9-2-1-3-10-17/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.877 kcal/mol

Physical Properties
Molecular Weight: 338.79 g/mol	logS: -6.05151	SlogP: 5.4046	Reactive groups: 0

Topological Properties
Globularity: 0.054045	Sterimol/B1: 2.68365	Sterimol/B2: 3.48647	Sterimol/B3: 4.96867
Sterimol/B4: 7.23866	Sterimol/L: 18.4608

Surface and Volume Properties
Accessible surface: 616.484	Positive charged surface: 305.201	Negative charged surface: 311.283	Volume: 317.75
Hydrophobic surface: 579.888	Hydrophilic surface: 36.596

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.