MMsINC Database Search


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MMsINC code: MMs01228874

Type: Neutral
Formula: C₁₅H₁₃F₂NO₄

SMILES:

Fc1c2OCC(N3C=C(C(OCC)=O)C(=O)c(cc1F)c23)C

InChI:

InChI=1/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7346 kcal/mol

Physical Properties
Molecular Weight: 309.268 g/mol	logS: -3.89997	SlogP: 2.1954	Reactive groups: 1

Topological Properties
Globularity: 0.0248028	Sterimol/B1: 2.71866	Sterimol/B2: 3.07677	Sterimol/B3: 5.66339
Sterimol/B4: 5.72231	Sterimol/L: 14.3527

Surface and Volume Properties
Accessible surface: 500.749	Positive charged surface: 308.881	Negative charged surface: 191.868	Volume: 258.25
Hydrophobic surface: 380.148	Hydrophilic surface: 120.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.