MMsINC Database Search


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MMsINC code: MMs03067445

Type: Ionized
Formula: C₁₇H₁₃FNO₂-

SMILES:

Fc1c2[nH]c(-c3ccccc3C)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H14FNO2/c1-10-5-2-3-6-11(10)16-13(9-15(20)21)12-7-4-8-14(18)17(12)19-16/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5222 kcal/mol

Physical Properties
Molecular Weight: 282.294 g/mol	logS: -5.13018	SlogP: 2.57479	Reactive groups: 0

Topological Properties
Globularity: 0.113493	Sterimol/B1: 2.17915	Sterimol/B2: 2.42573	Sterimol/B3: 4.51237
Sterimol/B4: 7.66871	Sterimol/L: 13.9382

Surface and Volume Properties
Accessible surface: 481.277	Positive charged surface: 240.84	Negative charged surface: 236.507	Volume: 264.625
Hydrophobic surface: 394.819	Hydrophilic surface: 86.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03067444
PUBCHEM-ZINC03742532