MMsINC Database Search


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MMsINC code: MMs02417119

Type: Ionized
Formula: C₁₆H₁₂FO₂-

SMILES:

FC1(CC1(c1ccccc1)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H13FO2/c17-16(14(18)19)11-15(16,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8794 kcal/mol

Physical Properties
Molecular Weight: 255.268 g/mol	logS: -3.86752	SlogP: 2.2545	Reactive groups: 0

Topological Properties
Globularity: 0.314342	Sterimol/B1: 2.11107	Sterimol/B2: 3.4753	Sterimol/B3: 4.30392
Sterimol/B4: 7.07327	Sterimol/L: 12.0469

Surface and Volume Properties
Accessible surface: 455.913	Positive charged surface: 214.495	Negative charged surface: 241.418	Volume: 246.125
Hydrophobic surface: 346.908	Hydrophilic surface: 109.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02417118
NCID-ZINC04934340