MMsINC Database Search


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

MMsINC code: MMs00575645

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(NC(=O)c1cc(Cl)ccc1OC)CC(O)=O

InChI:

InChI=1/C17H14Cl2N2O6/c1-27-15-5-2-9(18)6-12(15)17(24)20-14(8-16(22)23)11-7-10(21(25)26)3-4-13(11)19/h2-7,14H,8H2,1H3,(H,20,24)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7786 kcal/mol

Physical Properties
Molecular Weight: 413.213 g/mol	logS: -5.48586	SlogP: 3.9515	Reactive groups: 0

Topological Properties
Globularity: 0.244184	Sterimol/B1: 2.4738	Sterimol/B2: 4.04148	Sterimol/B3: 7.92649
Sterimol/B4: 8.49023	Sterimol/L: 13.4131

Surface and Volume Properties
Accessible surface: 617.63	Positive charged surface: 269.127	Negative charged surface: 348.503	Volume: 333
Hydrophobic surface: 423.355	Hydrophilic surface: 194.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00575646
CHEMBLOCK-ZINC04743388