MMsINC Database Search


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MMsINC code: MMs03071621

Type: Ionized
Formula: C₁₈H₁₂ClFNO₂-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H13ClFNO2/c1-9-3-4-11(5-10(9)2)16-8-14(18(22)23)13-6-12(19)7-15(20)17(13)21-16/h3-8H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0631 kcal/mol

Physical Properties
Molecular Weight: 328.75 g/mol	logS: -6.57556	SlogP: 3.67464	Reactive groups: 0

Topological Properties
Globularity: 0.022886	Sterimol/B1: 2.38147	Sterimol/B2: 3.32001	Sterimol/B3: 5.1428
Sterimol/B4: 5.2822	Sterimol/L: 16.2941

Surface and Volume Properties
Accessible surface: 546.232	Positive charged surface: 225.965	Negative charged surface: 310.061	Volume: 291.75
Hydrophobic surface: 444.202	Hydrophilic surface: 102.03

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03071620
PUBCHEM-ZINC03757067