MMsINC Database Search


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

MMsINC code: MMs01569328

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)-c1cc2n(C=CC=C2)c1C(=O)C(OC1CCCC1)=O

InChI:

InChI=1/C21H18ClNO3/c22-15-10-8-14(9-11-15)18-13-16-5-3-4-12-23(16)19(18)20(24)21(25)26-17-6-1-2-7-17/h3-5,8-13,17H,1-2,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3403 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -5.75841	SlogP: 4.9745	Reactive groups: 0

Topological Properties
Globularity: 0.0891663	Sterimol/B1: 3.02418	Sterimol/B2: 3.04189	Sterimol/B3: 4.39081
Sterimol/B4: 11.518	Sterimol/L: 14.7632

Surface and Volume Properties
Accessible surface: 621.601	Positive charged surface: 326.625	Negative charged surface: 294.976	Volume: 344
Hydrophobic surface: 569.685	Hydrophilic surface: 51.916

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.