MMsINC Database Search


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

MMsINC code: MMs02119404

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1n(c2c(cccc2)c1\C=N\OC(=O)c1ccccc1OC)C

InChI:

InChI=1/C18H15ClN2O3/c1-21-15-9-5-3-7-12(15)14(17(21)19)11-20-24-18(22)13-8-4-6-10-16(13)23-2/h3-11H,1-2H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.784 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.96206	SlogP: 4.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0036203	Sterimol/B1: 2.17952	Sterimol/B2: 2.38785	Sterimol/B3: 2.51352
Sterimol/B4: 7.88241	Sterimol/L: 17.4788

Surface and Volume Properties
Accessible surface: 591.464	Positive charged surface: 359.753	Negative charged surface: 226.15	Volume: 313.125
Hydrophobic surface: 534.699	Hydrophilic surface: 56.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.