MMsINC Database Search


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MMsINC code: MMs02840432

Type: Neutral
Formula: C₁₆H₁₂FNO₃

SMILES:

Fc1ccc(cc1)-c1oc2cc(ccc2n1)C(C(O)=O)C

InChI:

InChI=1/C16H12FNO3/c1-9(16(19)20)11-4-7-13-14(8-11)21-15(18-13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6068 kcal/mol

Physical Properties
Molecular Weight: 285.274 g/mol	logS: -5.22817	SlogP: 3.822	Reactive groups: 0

Topological Properties
Globularity: 0.0378713	Sterimol/B1: 2.36255	Sterimol/B2: 3.63526	Sterimol/B3: 4.66629
Sterimol/B4: 5.02363	Sterimol/L: 16.7561

Surface and Volume Properties
Accessible surface: 503.801	Positive charged surface: 278.957	Negative charged surface: 224.844	Volume: 254.5
Hydrophobic surface: 359.657	Hydrophilic surface: 144.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02840433
PUBCHEM-ZINC01997829