MMsINC Database Search


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

MMsINC code: MMs01416025

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(N)c(cc1)C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O

InChI:

InChI=1/C18H17ClN2O4/c1-10(22)12-3-6-14(7-4-12)21-17(23)11(2)25-18(24)15-8-5-13(19)9-16(15)20/h3-9,11H,20H2,1-2H3,(H,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.397 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.85769	SlogP: 3.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0315104	Sterimol/B1: 2.2366	Sterimol/B2: 2.50352	Sterimol/B3: 4.35081
Sterimol/B4: 8.06913	Sterimol/L: 18.8593

Surface and Volume Properties
Accessible surface: 621.261	Positive charged surface: 324.619	Negative charged surface: 296.643	Volume: 325.125
Hydrophobic surface: 450.773	Hydrophilic surface: 170.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.