MMsINC Database Search


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MMsINC code: MMs01555849

Type: Neutral
Formula: C₂₂H₁₉F₂NO₄

SMILES:

Fc1cc(F)ccc1C(NC(=O)COC(=O)c1cc2c(cc1OC)cccc2)C

InChI:

InChI=1/C22H19F2NO4/c1-13(17-8-7-16(23)11-19(17)24)25-21(26)12-29-22(27)18-9-14-5-3-4-6-15(14)10-20(18)28-2/h3-11,13H,12H2,1-2H3,(H,25,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4261 kcal/mol

Physical Properties
Molecular Weight: 399.393 g/mol	logS: -6.55251	SlogP: 4.2563	Reactive groups: 0

Topological Properties
Globularity: 0.0259947	Sterimol/B1: 2.10592	Sterimol/B2: 4.33103	Sterimol/B3: 5.17873
Sterimol/B4: 7.53731	Sterimol/L: 19.9988

Surface and Volume Properties
Accessible surface: 668.77	Positive charged surface: 384.165	Negative charged surface: 274.252	Volume: 357.875
Hydrophobic surface: 576.317	Hydrophilic surface: 92.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.