MMsINC Database Search


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MMsINC code: MMs00484260

Type: Ionized
Formula: C₁₇H₁₅FNO₄-

SMILES:

Fc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C17H16FNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6264 kcal/mol

Physical Properties
Molecular Weight: 316.308 g/mol	logS: -3.98847	SlogP: 1.67947	Reactive groups: 0

Topological Properties
Globularity: 0.100682	Sterimol/B1: 3.12238	Sterimol/B2: 4.11254	Sterimol/B3: 5.36322
Sterimol/B4: 6.15197	Sterimol/L: 14.8635

Surface and Volume Properties
Accessible surface: 551.66	Positive charged surface: 290.073	Negative charged surface: 261.587	Volume: 289.25
Hydrophobic surface: 425.368	Hydrophilic surface: 126.292

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

MMs00484259
BACHEM-ZINC02561190