MMsINC Database Search


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MMsINC code: MMs02845527

Type: Ionized
Formula: C₁₆H₁₄FO₂-

SMILES:

Fc1ccccc1-c1ccc(cc1)CC(C(=O)[O-])C

InChI:

InChI=1/C16H15FO2/c1-11(16(18)19)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)17/h2-9,11H,10H2,1H3,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8025 kcal/mol

Physical Properties
Molecular Weight: 257.284 g/mol	logS: -4.48125	SlogP: 2.42117	Reactive groups: 0

Topological Properties
Globularity: 0.0658681	Sterimol/B1: 2.0407	Sterimol/B2: 3.66168	Sterimol/B3: 3.76772
Sterimol/B4: 4.87386	Sterimol/L: 15.8708

Surface and Volume Properties
Accessible surface: 482.576	Positive charged surface: 248.411	Negative charged surface: 229.286	Volume: 250.375
Hydrophobic surface: 382.276	Hydrophilic surface: 100.3

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:

MMs02845526
PUBCHEM-ZINC02004961