MMsINC Database Search


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MMsINC code: MMs02269271

Type: Ionized
Formula: C₁₉H₁₄FO₂-

SMILES:

Fc1c2cc(ccc2ccc1)C(C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H15FO2/c1-12(15-6-2-3-7-16(15)19(21)22)14-10-9-13-5-4-8-18(20)17(13)11-14/h2-12H,1H3,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9706 kcal/mol

Physical Properties
Molecular Weight: 293.317 g/mol	logS: -6.41919	SlogP: 3.4942	Reactive groups: 0

Topological Properties
Globularity: 0.18995	Sterimol/B1: 2.21052	Sterimol/B2: 2.33085	Sterimol/B3: 5.71859
Sterimol/B4: 6.91712	Sterimol/L: 14.0567

Surface and Volume Properties
Accessible surface: 511.622	Positive charged surface: 241.819	Negative charged surface: 257.048	Volume: 280.375
Hydrophobic surface: 428.85	Hydrophilic surface: 82.772

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:

MMs02269270
NCID-ZINC01621316