MMsINC Database Search


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MMsINC code: MMs02169110

Type: Neutral
Formula: C₁₄H₁₂F₃NO₄

SMILES:

FC(F)(F)Oc1cc2c(NC(=CC2=O)CC(OCC)=O)cc1

InChI:

InChI=1/C14H12F3NO4/c1-2-21-13(20)6-8-5-12(19)10-7-9(22-14(15,16)17)3-4-11(10)18-8/h3-5,7H,2,6H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.697 kcal/mol

Physical Properties
Molecular Weight: 315.247 g/mol	logS: -4.01309	SlogP: 3.4504	Reactive groups: 1

Topological Properties
Globularity: 0.0448378	Sterimol/B1: 2.62555	Sterimol/B2: 2.76689	Sterimol/B3: 3.9852
Sterimol/B4: 5.96791	Sterimol/L: 17.4814

Surface and Volume Properties
Accessible surface: 518.916	Positive charged surface: 266.778	Negative charged surface: 252.138	Volume: 253.875
Hydrophobic surface: 285.26	Hydrophilic surface: 233.656

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.