MMsINC Database Search


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MMsINC code: MMs03419564

Type: Neutral
Formula: C₁₃H₁₄FN₃O₅

SMILES:

Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1C(=O)NO

InChI:

InChI=1/C13H14FN3O5/c1-7(18)15-5-9-6-17(13(20)22-9)8-2-3-10(11(14)4-8)12(19)16-21/h2-4,9,21H,5-6H2,1H3,(H,15,18)(H,16,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6734 kcal/mol

Physical Properties
Molecular Weight: 311.269 g/mol	logS: -2.23706	SlogP: 0.406	Reactive groups: 0

Topological Properties
Globularity: 0.0284118	Sterimol/B1: 2.88881	Sterimol/B2: 3.46846	Sterimol/B3: 4.00086
Sterimol/B4: 4.1945	Sterimol/L: 18.4015

Surface and Volume Properties
Accessible surface: 524.023	Positive charged surface: 305.369	Negative charged surface: 218.655	Volume: 260.5
Hydrophobic surface: 291.329	Hydrophilic surface: 232.694

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.