MMsINC Database Search


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MMsINC code: MMs01525687

Type: Neutral
Formula: C₁₄H₁₂FNO₄

SMILES:

Fc1ccc(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C14H12FNO4/c15-11-5-3-10(4-6-11)14(18)20-9-13(17)16-8-12-2-1-7-19-12/h1-7H,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3105 kcal/mol

Physical Properties
Molecular Weight: 277.251 g/mol	logS: -3.75363	SlogP: 2.1583	Reactive groups: 0

Topological Properties
Globularity: 0.0204153	Sterimol/B1: 2.97995	Sterimol/B2: 3.49372	Sterimol/B3: 3.49561
Sterimol/B4: 4.43042	Sterimol/L: 18.0623

Surface and Volume Properties
Accessible surface: 517.383	Positive charged surface: 270.32	Negative charged surface: 247.063	Volume: 246.125
Hydrophobic surface: 408.646	Hydrophilic surface: 108.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.