MMsINC Database Search


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

MMsINC code: MMs02791086

Type: Neutral
Formula: C₂₀H₁₇ClO₃

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OCC=C(C)C)cc2

InChI:

InChI=1/C20H17ClO3/c1-13(2)9-10-23-17-8-5-15-11-18(20(22)24-19(15)12-17)14-3-6-16(21)7-4-14/h3-9,11-12H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9251 kcal/mol

Physical Properties
Molecular Weight: 340.806 g/mol	logS: -6.49019	SlogP: 5.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0279874	Sterimol/B1: 2.43863	Sterimol/B2: 2.52922	Sterimol/B3: 4.15766
Sterimol/B4: 5.59293	Sterimol/L: 20.9213

Surface and Volume Properties
Accessible surface: 610.408	Positive charged surface: 316.24	Negative charged surface: 294.167	Volume: 321.125
Hydrophobic surface: 528.921	Hydrophilic surface: 81.487

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.