MMsINC Database Search


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MMsINC code: MMs01402737

Type: Neutral
Formula: C₂₃H₁₇FN₂O₆

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1cc2c(cc1)C(=O)N(Cc1occc1)C2=O

InChI:

InChI=1/C23H17FN2O6/c24-16-6-3-14(4-7-16)11-25-20(27)13-32-23(30)15-5-8-18-19(10-15)22(29)26(21(18)28)12-17-2-1-9-31-17/h1-10H,11-13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2471 kcal/mol

Physical Properties
Molecular Weight: 436.395 g/mol	logS: -6.07138	SlogP: 3.2209	Reactive groups: 0

Topological Properties
Globularity: 0.0326169	Sterimol/B1: 2.51654	Sterimol/B2: 3.40885	Sterimol/B3: 4.80657
Sterimol/B4: 6.21932	Sterimol/L: 23.3844

Surface and Volume Properties
Accessible surface: 727.041	Positive charged surface: 386.08	Negative charged surface: 340.96	Volume: 381.625
Hydrophobic surface: 542.022	Hydrophilic surface: 185.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.