MMsINC Database Search


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MMsINC code: MMs03071649

Type: Ionized
Formula: C₁₇H₉ClF₂NO₃-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1cc(F)ccc1OC

InChI:

InChI=1/C17H10ClF2NO3/c1-24-15-3-2-9(19)6-12(15)14-7-11(17(22)23)10-4-8(18)5-13(20)16(10)21-14/h2-7H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1526 kcal/mol

Physical Properties
Molecular Weight: 348.712 g/mol	logS: -5.97308	SlogP: 3.2055	Reactive groups: 0

Topological Properties
Globularity: 0.112661	Sterimol/B1: 2.00797	Sterimol/B2: 3.15101	Sterimol/B3: 5.97652
Sterimol/B4: 6.48669	Sterimol/L: 15.4355

Surface and Volume Properties
Accessible surface: 529.604	Positive charged surface: 226.159	Negative charged surface: 295.018	Volume: 282.5
Hydrophobic surface: 430.357	Hydrophilic surface: 99.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03071648
PUBCHEM-ZINC03757091