MMsINC Database Search


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

MMsINC code: MMs01422058

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1ccccc1NC(=O)COC(=O)COc1ccc(cc1)C=O

InChI:

InChI=1/C17H14ClNO5/c18-14-3-1-2-4-15(14)19-16(21)10-24-17(22)11-23-13-7-5-12(9-20)6-8-13/h1-9H,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5895 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.58026	SlogP: 2.7132	Reactive groups: 1

Topological Properties
Globularity: 0.00661232	Sterimol/B1: 2.20256	Sterimol/B2: 2.51716	Sterimol/B3: 3.33681
Sterimol/B4: 6.35312	Sterimol/L: 20.5754

Surface and Volume Properties
Accessible surface: 603.698	Positive charged surface: 322.115	Negative charged surface: 281.583	Volume: 304.625
Hydrophobic surface: 451.544	Hydrophilic surface: 152.154

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.