MMsINC Database Search


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

MMsINC code: MMs00967456

Type: Ionized
Formula: C₁₇H₁₀Cl₂FN₂O₃-

SMILES:

Clc1cc(F)ccc1NC(=O)Cc1c2cc(Cl)ccc2[nH]c1C(=O)[O-]

InChI:

InChI=1/C17H11Cl2FN2O3/c18-8-1-3-13-10(5-8)11(16(22-13)17(24)25)7-15(23)21-14-4-2-9(20)6-12(14)19/h1-6,22H,7H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9534 kcal/mol

Physical Properties
Molecular Weight: 380.182 g/mol	logS: -5.85257	SlogP: 3.15847	Reactive groups: 0

Topological Properties
Globularity: 0.0766474	Sterimol/B1: 2.49819	Sterimol/B2: 3.60318	Sterimol/B3: 4.71601
Sterimol/B4: 7.38959	Sterimol/L: 15.8103

Surface and Volume Properties
Accessible surface: 553.808	Positive charged surface: 216.537	Negative charged surface: 332.043	Volume: 303.75
Hydrophobic surface: 441.885	Hydrophilic surface: 111.923

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:

MMs00967455
CHEMDIV-ZINC04920266