MMsINC Database Search


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MMsINC code: MMs02896341

Type: Ionized
Formula: C₁₆H₈ClFNO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2F)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9ClFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/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)=67.8773 kcal/mol

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

Topological Properties
Globularity: 0.00261414	Sterimol/B1: 2.40716	Sterimol/B2: 2.47333	Sterimol/B3: 3.07971
Sterimol/B4: 7.28099	Sterimol/L: 14.4685

Surface and Volume Properties
Accessible surface: 488.808	Positive charged surface: 175.777	Negative charged surface: 301.654	Volume: 257.125
Hydrophobic surface: 387.705	Hydrophilic surface: 101.103

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

search links for this molecule:

Parent related molecule:

MMs02896340
PUBCHEM-ZINC02536647