MMsINC Database Search


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MMsINC code: MMs00484259

Type: Neutral
Formula: C₁₇H₁₆FNO₄

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)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7255 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -3.72802	SlogP: 3.01417	Reactive groups: 0

Topological Properties
Globularity: 0.070374	Sterimol/B1: 2.9138	Sterimol/B2: 4.05075	Sterimol/B3: 5.22069
Sterimol/B4: 6.8907	Sterimol/L: 14.6616

Surface and Volume Properties
Accessible surface: 573.223	Positive charged surface: 308.034	Negative charged surface: 265.189	Volume: 290.125
Hydrophobic surface: 437.774	Hydrophilic surface: 135.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00484260
BACHEM-ZINC02561190