MMsINC Database Search


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MMsINC code: MMs01470668

Type: Neutral
Formula: C₁₉H₁₉F₂NO₇

SMILES:

FC(F)Oc1ccc(cc1OC)C(OCC(=O)Nc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C19H19F2NO7/c1-25-13-7-5-12(9-16(13)27-3)22-17(23)10-28-18(24)11-4-6-14(29-19(20)21)15(8-11)26-2/h4-9,19H,10H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.982 kcal/mol

Physical Properties
Molecular Weight: 411.357 g/mol	logS: -4.04843	SlogP: 3.5292	Reactive groups: 0

Topological Properties
Globularity: 0.0214297	Sterimol/B1: 2.25774	Sterimol/B2: 2.53803	Sterimol/B3: 4.14263
Sterimol/B4: 7.42235	Sterimol/L: 19.2529

Surface and Volume Properties
Accessible surface: 675.636	Positive charged surface: 469.549	Negative charged surface: 206.087	Volume: 353.625
Hydrophobic surface: 479.942	Hydrophilic surface: 195.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.