MMsINC Database Search


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MMsINC code: MMs01658491

Type: Neutral
Formula: C₁₈H₁₅FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C(OC(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H15FN2O3/c1-11(17(22)21-16-9-5-3-7-14(16)19)24-18(23)13-10-20-15-8-4-2-6-12(13)15/h2-11,20H,1H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0269 kcal/mol

Physical Properties
Molecular Weight: 326.327 g/mol	logS: -4.67513	SlogP: 3.491	Reactive groups: 0

Topological Properties
Globularity: 0.0338945	Sterimol/B1: 2.15023	Sterimol/B2: 2.42387	Sterimol/B3: 4.4677
Sterimol/B4: 6.54466	Sterimol/L: 18.5691

Surface and Volume Properties
Accessible surface: 575.12	Positive charged surface: 303.312	Negative charged surface: 265.544	Volume: 297.125
Hydrophobic surface: 443.096	Hydrophilic surface: 132.024

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