MMsINC Database Search


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

MMsINC code: MMs00916879

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2oc(cc2)C)cc1

InChI:

InChI=1/C17H15ClN2O4/c1-9-2-4-11(24-9)8-19-15(21)7-13-12-6-10(18)3-5-14(12)20-16(13)17(22)23/h2-6,20H,7-8H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.94501 kcal/mol

Physical Properties
Molecular Weight: 345.762 g/mol	logS: -4.8323	SlogP: 2.21149	Reactive groups: 0

Topological Properties
Globularity: 0.0393945	Sterimol/B1: 3.37959	Sterimol/B2: 3.55681	Sterimol/B3: 4.71663
Sterimol/B4: 5.95533	Sterimol/L: 17.346

Surface and Volume Properties
Accessible surface: 576.578	Positive charged surface: 279.774	Negative charged surface: 291.963	Volume: 303
Hydrophobic surface: 434.432	Hydrophilic surface: 142.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00916878
CHEMDIV-ZINC03863295