MMsINC Database Search


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MMsINC code: MMs02630839

Type: Neutral
Formula: C₁₄H₁₁F₃O₄

SMILES:

FC(F)(F)C1=CC(Oc2c1ccc(OC(=O)CCC)c2)=O

InChI:

InChI=1/C14H11F3O4/c1-2-3-12(18)20-8-4-5-9-10(14(15,16)17)7-13(19)21-11(9)6-8/h4-7H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9861 kcal/mol

Physical Properties
Molecular Weight: 300.232 g/mol	logS: -4.93409	SlogP: 3.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0368211	Sterimol/B1: 2.58841	Sterimol/B2: 3.43966	Sterimol/B3: 3.80197
Sterimol/B4: 4.94941	Sterimol/L: 15.6268

Surface and Volume Properties
Accessible surface: 493.265	Positive charged surface: 237.887	Negative charged surface: 255.378	Volume: 244.25
Hydrophobic surface: 276.139	Hydrophilic surface: 217.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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.