MMsINC Database Search


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MMsINC code: MMs00905109

Type: Ionized
Formula: C₁₆H₉FNO₃-

SMILES:

Fc1ccc(cc1)C(=O)c1[nH]c2c(cccc2)c1C(=O)[O-]

InChI:

InChI=1/C16H10FNO3/c17-10-7-5-9(6-8-10)15(19)14-13(16(20)21)11-3-1-2-4-12(11)18-14/h1-8,18H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5397 kcal/mol

Physical Properties
Molecular Weight: 282.25 g/mol	logS: -4.42534	SlogP: 1.9015	Reactive groups: 0

Topological Properties
Globularity: 0.0662941	Sterimol/B1: 3.36592	Sterimol/B2: 3.50433	Sterimol/B3: 3.78253
Sterimol/B4: 5.52398	Sterimol/L: 14.5254

Surface and Volume Properties
Accessible surface: 464.971	Positive charged surface: 204.711	Negative charged surface: 254.883	Volume: 248
Hydrophobic surface: 343.049	Hydrophilic surface: 121.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00905108
CHEMDIV-ZINC03030061