MMsINC Database Search


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MMsINC code: MMs01369599

Type: Neutral
Formula: C₁₅H₁₅FN₂O₄

SMILES:

Fc1cc(ccc1)C(=O)NCC(OCc1c(noc1C)C)=O

InChI:

InChI=1/C15H15FN2O4/c1-9-13(10(2)22-18-9)8-21-14(19)7-17-15(20)11-4-3-5-12(16)6-11/h3-6H,7-8H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2663 kcal/mol

Physical Properties
Molecular Weight: 306.293 g/mol	logS: -3.27519	SlogP: 2.17014	Reactive groups: 1

Topological Properties
Globularity: 0.0649053	Sterimol/B1: 2.0765	Sterimol/B2: 4.10493	Sterimol/B3: 4.3321
Sterimol/B4: 7.16354	Sterimol/L: 17.3091

Surface and Volume Properties
Accessible surface: 556.515	Positive charged surface: 296.351	Negative charged surface: 260.165	Volume: 273.25
Hydrophobic surface: 440.659	Hydrophilic surface: 115.856

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