MMsINC Database Search


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

MMsINC code: MMs00967441

Type: Ionized
Formula: C₁₇H₁₀Cl₂FN₂O₃-

SMILES:

Clc1cc(NC(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])ccc1F

InChI:

InChI=1/C17H11Cl2FN2O3/c18-8-1-4-14-10(5-8)11(16(22-14)17(24)25)7-15(23)21-9-2-3-13(20)12(19)6-9/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)=19.2644 kcal/mol

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

Topological Properties
Globularity: 0.0791137	Sterimol/B1: 3.07396	Sterimol/B2: 3.72676	Sterimol/B3: 4.2086
Sterimol/B4: 7.13135	Sterimol/L: 15.7296

Surface and Volume Properties
Accessible surface: 566.301	Positive charged surface: 207.731	Negative charged surface: 353.166	Volume: 305.5
Hydrophobic surface: 444.358	Hydrophilic surface: 121.943

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:

MMs00967440
CHEMDIV-ZINC04920242