MMsINC Database Search


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MMsINC code: MMs03495285

Type: Neutral
Formula: C₁₆H₁₃F₄NO₄

SMILES:

Fc1cc(cnc1Oc1ccc(OC(C(OC)=O)C)cc1)C(F)(F)F

InChI:

InChI=1/C16H13F4NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2621 kcal/mol

Physical Properties
Molecular Weight: 359.275 g/mol	logS: -4.358	SlogP: 4.2836	Reactive groups: 0

Topological Properties
Globularity: 0.0515836	Sterimol/B1: 2.28702	Sterimol/B2: 2.92026	Sterimol/B3: 5.12111
Sterimol/B4: 5.90209	Sterimol/L: 17.596

Surface and Volume Properties
Accessible surface: 580.188	Positive charged surface: 313.412	Negative charged surface: 266.776	Volume: 288.625
Hydrophobic surface: 406.4	Hydrophilic surface: 173.788

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.