MMsINC Database Search


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

MMsINC code: MMs03363850

Type: Neutral
Formula: C₂₁H₁₉ClO₃

SMILES:

Clc1cc(ccc1O)\C=C/1\OC(=O)C(Cc2ccccc2)=C\1C(C)C

InChI:

InChI=1/C21H19ClO3/c1-13(2)20-16(10-14-6-4-3-5-7-14)21(24)25-19(20)12-15-8-9-18(23)17(22)11-15/h3-9,11-13,23H,10H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.21 kcal/mol

Physical Properties
Molecular Weight: 354.833 g/mol	logS: -6.57154	SlogP: 5.13857	Reactive groups: 0

Topological Properties
Globularity: 0.221395	Sterimol/B1: 3.63491	Sterimol/B2: 3.72341	Sterimol/B3: 5.5295
Sterimol/B4: 6.07279	Sterimol/L: 14.0449

Surface and Volume Properties
Accessible surface: 556.515	Positive charged surface: 300.353	Negative charged surface: 256.162	Volume: 332.125
Hydrophobic surface: 430.772	Hydrophilic surface: 125.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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.