MMsINC Database Search


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

MMsINC code: MMs01580065

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2ccccc2Cl)cc1C

InChI:

InChI=1/C17H15Cl2NO4/c1-10-7-14(15(23-2)8-13(10)19)20-16(21)9-24-17(22)11-5-3-4-6-12(11)18/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.127 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.44247	SlogP: 4.10592	Reactive groups: 0

Topological Properties
Globularity: 0.0168805	Sterimol/B1: 1.97275	Sterimol/B2: 2.53874	Sterimol/B3: 3.40656
Sterimol/B4: 8.68765	Sterimol/L: 17.7919

Surface and Volume Properties
Accessible surface: 606.517	Positive charged surface: 333.104	Negative charged surface: 273.413	Volume: 315.375
Hydrophobic surface: 530.321	Hydrophilic surface: 76.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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.