MMsINC Database Search


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MMsINC code: MMs02896343

Type: Ionized
Formula: C₁₆H₈ClFNO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(F)cc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9ClFNO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1309 kcal/mol

Physical Properties
Molecular Weight: 300.696 g/mol	logS: -5.62772	SlogP: 3.0578	Reactive groups: 0

Topological Properties
Globularity: 0.0204462	Sterimol/B1: 2.3849	Sterimol/B2: 2.93369	Sterimol/B3: 3.61426
Sterimol/B4: 7.05559	Sterimol/L: 14.6057

Surface and Volume Properties
Accessible surface: 482.451	Positive charged surface: 177.507	Negative charged surface: 296.32	Volume: 255.375
Hydrophobic surface: 383.474	Hydrophilic surface: 98.977

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:

MMs02896342
PUBCHEM-ZINC02536648