MMsINC Database Search


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MMsINC code: MMs02172742

Type: Ionized
Formula: C₁₇H₁₃Cl₂FNO₃-

SMILES:

Clc1cccc(Cl)c1C(CC(=O)Nc1ccc(F)cc1)CC(=O)[O-]

InChI:

InChI=1/C17H14Cl2FNO3/c18-13-2-1-3-14(19)17(13)10(9-16(23)24)8-15(22)21-12-6-4-11(20)5-7-12/h1-7,10H,8-9H2,(H,21,22)(H,23,24)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2238 kcal/mol

Physical Properties
Molecular Weight: 369.199 g/mol	logS: -5.07459	SlogP: 3.3849	Reactive groups: 0

Topological Properties
Globularity: 0.0913706	Sterimol/B1: 2.68445	Sterimol/B2: 3.92195	Sterimol/B3: 4.64417
Sterimol/B4: 7.42575	Sterimol/L: 15.9725

Surface and Volume Properties
Accessible surface: 560.171	Positive charged surface: 224.302	Negative charged surface: 335.869	Volume: 308.875
Hydrophobic surface: 462.24	Hydrophilic surface: 97.931

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:

MMs02172741
MAYBRIDGE-ZINC04377485