MMsINC Database Search


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MMsINC code: MMs00838578

Type: Ionized
Formula: C₁₇H₁₁ClFN₂O₃-

SMILES:

Clc1cc(F)ccc1NC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C17H12ClFN2O3/c18-12-7-9(19)5-6-14(12)20-15(22)8-11-10-3-1-2-4-13(10)21-16(11)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.407 kcal/mol

Physical Properties
Molecular Weight: 345.737 g/mol	logS: -5.11828	SlogP: 2.50507	Reactive groups: 0

Topological Properties
Globularity: 0.0787121	Sterimol/B1: 2.46191	Sterimol/B2: 3.22475	Sterimol/B3: 4.00867
Sterimol/B4: 7.44862	Sterimol/L: 15.7764

Surface and Volume Properties
Accessible surface: 525.87	Positive charged surface: 235.266	Negative charged surface: 285.549	Volume: 289.5
Hydrophobic surface: 412.82	Hydrophilic surface: 113.05

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:

MMs00838577
CHEMDIV-ZINC00201503