MMsINC Database Search


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MMsINC code: MMs03517776

Type: Ionized
Formula: C₁₆H₁₁FNO₃-

SMILES:

Fc1ccc(cc1)\C=C/C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H12FNO3/c17-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-1-3-13(14)16(20)21/h1-10H,(H,18,19)(H,20,21)/p-1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4205 kcal/mol

Physical Properties
Molecular Weight: 284.266 g/mol	logS: -4.38552	SlogP: 1.8411	Reactive groups: 0

Topological Properties
Globularity: 0.0585531	Sterimol/B1: 3.10901	Sterimol/B2: 3.68886	Sterimol/B3: 3.70805
Sterimol/B4: 6.25541	Sterimol/L: 14.5491

Surface and Volume Properties
Accessible surface: 501.691	Positive charged surface: 242.18	Negative charged surface: 259.511	Volume: 257.5
Hydrophobic surface: 401.041	Hydrophilic surface: 100.65

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

search links for this molecule:

Parent related molecule:

MMs03517775
PUBCHEM-ZINC06059616