MMsINC Database Search


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MMsINC code: MMs01461897

Type: Neutral
Formula: C₂₀H₁₆F₃NO₅

SMILES:

FC(F)(F)Cn1c(C)c(cc1C)C(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C20H16F3NO5/c1-11-7-14(12(2)24(11)10-20(21,22)23)16(26)9-28-19(27)18-8-15(25)13-5-3-4-6-17(13)29-18/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7532 kcal/mol

Physical Properties
Molecular Weight: 407.344 g/mol	logS: -5.33501	SlogP: 4.23864	Reactive groups: 1

Topological Properties
Globularity: 0.013038	Sterimol/B1: 2.5923	Sterimol/B2: 2.6789	Sterimol/B3: 3.46468
Sterimol/B4: 7.02386	Sterimol/L: 19.5175

Surface and Volume Properties
Accessible surface: 637.879	Positive charged surface: 316.989	Negative charged surface: 320.89	Volume: 342.625
Hydrophobic surface: 423.667	Hydrophilic surface: 214.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.