MMsINC Database Search


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MMsINC code: MMs03068438

Type: Ionized
Formula: C₁₈H₁₅FNO₃-

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H16FNO3/c1-2-23-11-7-8-16-13(9-11)14(10-17(21)22)18(20-16)12-5-3-4-6-15(12)19/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8276 kcal/mol

Physical Properties
Molecular Weight: 312.32 g/mol	logS: -5.03385	SlogP: 2.66507	Reactive groups: 0

Topological Properties
Globularity: 0.0433176	Sterimol/B1: 3.18365	Sterimol/B2: 3.98269	Sterimol/B3: 4.65506
Sterimol/B4: 5.19017	Sterimol/L: 17.5063

Surface and Volume Properties
Accessible surface: 547.374	Positive charged surface: 297.125	Negative charged surface: 245.151	Volume: 290.375
Hydrophobic surface: 421.95	Hydrophilic surface: 125.424

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

MMs03068437
PUBCHEM-ZINC03746385