MMsINC Database Search


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MMsINC code: MMs01600862

Type: Neutral
Formula: C₁₉H₁₉F₂NO₅

SMILES:

Fc1cc(F)ccc1C(NC(=O)COC(=O)c1cc(OC)ccc1OC)C

InChI:

InChI=1/C19H19F2NO5/c1-11(14-6-4-12(20)8-16(14)21)22-18(23)10-27-19(24)15-9-13(25-2)5-7-17(15)26-3/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8146 kcal/mol

Physical Properties
Molecular Weight: 379.359 g/mol	logS: -4.72501	SlogP: 3.1117	Reactive groups: 0

Topological Properties
Globularity: 0.0273677	Sterimol/B1: 2.14346	Sterimol/B2: 4.42874	Sterimol/B3: 5.02292
Sterimol/B4: 7.40053	Sterimol/L: 18.5046

Surface and Volume Properties
Accessible surface: 647.418	Positive charged surface: 419.853	Negative charged surface: 227.565	Volume: 338
Hydrophobic surface: 541.348	Hydrophilic surface: 106.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.