MMsINC Database Search


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MMsINC code: MMs01074357

Type: Ionized
Formula: C₁₆H₁₂ClFNO₃-

SMILES:

Clc1ccccc1C(=O)NC(CC(=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C16H13ClFNO3/c17-13-4-2-1-3-12(13)16(22)19-14(9-15(20)21)10-5-7-11(18)8-6-10/h1-8,14H,9H2,(H,19,22)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1956 kcal/mol

Physical Properties
Molecular Weight: 320.727 g/mol	logS: -4.46639	SlogP: 2.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0947132	Sterimol/B1: 3.30774	Sterimol/B2: 3.74718	Sterimol/B3: 5.61339
Sterimol/B4: 5.97775	Sterimol/L: 13.938

Surface and Volume Properties
Accessible surface: 513.508	Positive charged surface: 232.258	Negative charged surface: 281.251	Volume: 278.5
Hydrophobic surface: 409.564	Hydrophilic surface: 103.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01074356
CHEMSTAR-ZINC00278471