MMsINC Database Search


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

MMsINC code: MMs02148273

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C17H15Cl2NO4/c1-10(24-15-8-7-11(18)9-13(15)19)16(21)20-14-6-4-3-5-12(14)17(22)23-2/h3-10H,1-2H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.827 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.60921	SlogP: 4.186	Reactive groups: 0

Topological Properties
Globularity: 0.0586258	Sterimol/B1: 1.969	Sterimol/B2: 5.13237	Sterimol/B3: 5.27267
Sterimol/B4: 5.72722	Sterimol/L: 16.6927

Surface and Volume Properties
Accessible surface: 610.476	Positive charged surface: 311.453	Negative charged surface: 299.023	Volume: 318
Hydrophobic surface: 532.58	Hydrophilic surface: 77.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.