MMsINC Database Search


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MMsINC code: MMs00721224

Type: Neutral
Formula: C₁₉H₁₃F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(C(=O)C=1c1ccccc1)c(cc(OC(=O)C)c2)C

InChI:

InChI=1/C19H13F3O4/c1-10-8-13(25-11(2)23)9-14-15(10)17(24)16(12-6-4-3-5-7-12)18(26-14)19(20,21)22/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.031 kcal/mol

Physical Properties
Molecular Weight: 362.303 g/mol	logS: -6.46851	SlogP: 4.88892	Reactive groups: 1

Topological Properties
Globularity: 0.0527451	Sterimol/B1: 2.10771	Sterimol/B2: 3.04294	Sterimol/B3: 4.10196
Sterimol/B4: 8.40657	Sterimol/L: 17.2173

Surface and Volume Properties
Accessible surface: 566.927	Positive charged surface: 283.067	Negative charged surface: 283.86	Volume: 302.875
Hydrophobic surface: 419.959	Hydrophilic surface: 146.968

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.