MMsINC Database Search


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MMsINC code: MMs03419862

Type: Neutral
Formula: C₁₃H₁₀F₃NO₄

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(NC(OCC)=O)c2)=O

InChI:

InChI=1/C13H10F3NO4/c1-2-20-12(19)17-7-3-4-8-9(13(14,15)16)6-11(18)21-10(8)5-7/h3-6H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9213 kcal/mol

Physical Properties
Molecular Weight: 301.22 g/mol	logS: -4.4697	SlogP: 3.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0187063	Sterimol/B1: 2.56843	Sterimol/B2: 2.93669	Sterimol/B3: 4.37851
Sterimol/B4: 5.28005	Sterimol/L: 16.0637

Surface and Volume Properties
Accessible surface: 488.739	Positive charged surface: 243.2	Negative charged surface: 245.54	Volume: 236.375
Hydrophobic surface: 244.965	Hydrophilic surface: 243.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.