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MMsINC code: MMs00769477

Type: Ionized
Formula: C₁₈H₁₅FNO₅-

SMILES:

Fc1ccc(cc1)C(=O)N\C(=C\c1cc(OC)ccc1OC)\C(=O)[O-]

InChI:

InChI=1/C18H16FNO5/c1-24-14-7-8-16(25-2)12(9-14)10-15(18(22)23)20-17(21)11-3-5-13(19)6-4-11/h3-10H,1-2H3,(H,20,21)(H,22,23)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.947 kcal/mol

Physical Properties
Molecular Weight: 344.318 g/mol	logS: -4.52231	SlogP: 1.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0508237	Sterimol/B1: 2.53057	Sterimol/B2: 2.78365	Sterimol/B3: 4.60321
Sterimol/B4: 7.60771	Sterimol/L: 17.6335

Surface and Volume Properties
Accessible surface: 579.933	Positive charged surface: 342.245	Negative charged surface: 237.688	Volume: 310.5
Hydrophobic surface: 464.263	Hydrophilic surface: 115.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00769476
CHEMBRIDGE-ZINC04433383