MMsINC Database Search


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MMsINC code: MMs00053173

Type: Ionized
Formula: C₁₆H₁₂FO₃-

SMILES:

Fc1ccc(cc1)COc1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C16H13FO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/p-1/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7219 kcal/mol

Physical Properties
Molecular Weight: 271.267 g/mol	logS: -4.23381	SlogP: 2.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0462147	Sterimol/B1: 2.58203	Sterimol/B2: 2.6814	Sterimol/B3: 4.49597
Sterimol/B4: 4.79184	Sterimol/L: 18.1908

Surface and Volume Properties
Accessible surface: 515.896	Positive charged surface: 246.835	Negative charged surface: 269.061	Volume: 255.5
Hydrophobic surface: 397.197	Hydrophilic surface: 118.699

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:

MMs00053172
APOLLO-ZINC02555747