MMsINC Database Search


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

MMsINC code: MMs00331420

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₃

SMILES:

Clc1cc(OC)c2OC(=O)C(=Cc2c1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H11ClN2O3/c1-22-14-8-10(18)6-9-7-11(17(21)23-15(9)14)16-19-12-4-2-3-5-13(12)20-16/h2-8H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1397 kcal/mol

Physical Properties
Molecular Weight: 326.739 g/mol	logS: -5.58468	SlogP: 3.6845	Reactive groups: 0

Topological Properties
Globularity: 0.00488214	Sterimol/B1: 2.28975	Sterimol/B2: 2.51427	Sterimol/B3: 2.68443
Sterimol/B4: 7.09071	Sterimol/L: 16.5665

Surface and Volume Properties
Accessible surface: 539.977	Positive charged surface: 287.355	Negative charged surface: 252.623	Volume: 282.375
Hydrophobic surface: 445.777	Hydrophilic surface: 94.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.