MMsINC Database Search


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MMsINC code: MMs02840431

Type: Ionized
Formula: C₁₆H₁₁FNO₃-

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)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3633 kcal/mol

Physical Properties
Molecular Weight: 284.266 g/mol	logS: -5.48862	SlogP: 2.4873	Reactive groups: 0

Topological Properties
Globularity: 0.0341624	Sterimol/B1: 2.39033	Sterimol/B2: 3.57423	Sterimol/B3: 4.9557
Sterimol/B4: 5.3372	Sterimol/L: 16.1319

Surface and Volume Properties
Accessible surface: 496.943	Positive charged surface: 250.378	Negative charged surface: 246.565	Volume: 252.875
Hydrophobic surface: 361.801	Hydrophilic surface: 135.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02840430
PUBCHEM-ZINC01997828