MMsINC Database Search


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

MMsINC code: MMs00106369

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1ccc(Oc2ccc(NC(=O)CCCC(=O)[O-])cc2)cc1

InChI:

InChI=1/C17H16ClNO4/c18-12-4-8-14(9-5-12)23-15-10-6-13(7-11-15)19-16(20)2-1-3-17(21)22/h4-11H,1-3H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1406 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.32587	SlogP: 2.991	Reactive groups: 0

Topological Properties
Globularity: 0.0368587	Sterimol/B1: 2.94739	Sterimol/B2: 4.50752	Sterimol/B3: 4.78413
Sterimol/B4: 4.91911	Sterimol/L: 20.044

Surface and Volume Properties
Accessible surface: 595.828	Positive charged surface: 300.268	Negative charged surface: 295.56	Volume: 301.5
Hydrophobic surface: 451.484	Hydrophilic surface: 144.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00106368
ASINEX-ZINC00277193