MMsINC Database Search


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MMsINC code: MMs01335594

Type: Neutral
Formula: C₁₅H₁₂FNO₄

SMILES:

Fc1ccccc1NC(=O)COc1ccccc1C(O)=O

InChI:

InChI=1/C15H12FNO4/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5822 kcal/mol

Physical Properties
Molecular Weight: 289.262 g/mol	logS: -3.69607	SlogP: 2.5414	Reactive groups: 0

Topological Properties
Globularity: 0.0139908	Sterimol/B1: 2.66485	Sterimol/B2: 2.69031	Sterimol/B3: 3.464
Sterimol/B4: 6.32543	Sterimol/L: 16.1938

Surface and Volume Properties
Accessible surface: 513.955	Positive charged surface: 289.402	Negative charged surface: 224.553	Volume: 253.75
Hydrophobic surface: 380.153	Hydrophilic surface: 133.802

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01335595
ENAMINE-ZINC03259179