MMsINC Database Search


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MMsINC code: MMs02895529

Type: Neutral
Formula: C₁₅H₁₀F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc2cc([nH]c2c1)C(OC)=O

InChI:

InChI=1/C15H10F3NO3/c1-21-14(20)11-7-13-10(19-11)6-12(22-13)8-3-2-4-9(5-8)15(16,17)18/h2-7,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7441 kcal/mol

Physical Properties
Molecular Weight: 309.243 g/mol	logS: -5.22861	SlogP: 4.5448	Reactive groups: 0

Topological Properties
Globularity: 0.00667501	Sterimol/B1: 2.63501	Sterimol/B2: 2.64085	Sterimol/B3: 4.11155
Sterimol/B4: 4.2118	Sterimol/L: 17.3466

Surface and Volume Properties
Accessible surface: 518.595	Positive charged surface: 253.867	Negative charged surface: 264.729	Volume: 254.75
Hydrophobic surface: 333.208	Hydrophilic surface: 185.387

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