MMsINC Database Search


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

MMsINC code: MMs01401960

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cccc(Cl)c1C(OCC(=O)Nc1cc(OC)ccc1OC)=O

InChI:

InChI=1/C17H15Cl2NO5/c1-23-10-6-7-14(24-2)13(8-10)20-15(21)9-25-17(22)16-11(18)4-3-5-12(16)19/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)=101.263 kcal/mol

Physical Properties
Molecular Weight: 384.215 g/mol	logS: -5.33238	SlogP: 3.8061	Reactive groups: 0

Topological Properties
Globularity: 0.0425269	Sterimol/B1: 2.56193	Sterimol/B2: 4.16726	Sterimol/B3: 4.83226
Sterimol/B4: 9.35268	Sterimol/L: 16.66

Surface and Volume Properties
Accessible surface: 629.713	Positive charged surface: 359.966	Negative charged surface: 269.748	Volume: 324.75
Hydrophobic surface: 540.326	Hydrophilic surface: 89.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.