MMsINC Database Search


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MMsINC code: MMs03067198

Type: Ionized
Formula: C₁₈H₁₅FNO₂-

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(cc(cc2C)C)c1CC(=O)[O-]

InChI:

InChI=1/C18H16FNO2/c1-10-6-11(2)17-14(7-10)15(9-16(21)22)18(20-17)12-4-3-5-13(19)8-12/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4862 kcal/mol

Physical Properties
Molecular Weight: 296.321 g/mol	logS: -5.29065	SlogP: 2.88321	Reactive groups: 0

Topological Properties
Globularity: 0.0555693	Sterimol/B1: 2.76414	Sterimol/B2: 3.49634	Sterimol/B3: 4.78271
Sterimol/B4: 6.20477	Sterimol/L: 15.0329

Surface and Volume Properties
Accessible surface: 523.643	Positive charged surface: 266.057	Negative charged surface: 253.14	Volume: 284.125
Hydrophobic surface: 435.765	Hydrophilic surface: 87.878

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:

MMs03067197
PUBCHEM-ZINC03742237