MMsINC Database Search


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MMsINC code: MMs01823797

Type: Neutral
Formula: C₂₀H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)CCN1C(=O)\C(=C/c2ccc(OC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C20H17FN2O4/c1-27-16-8-4-14(5-9-16)12-17-18(24)22-20(26)23(19(17)25)11-10-13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,22,24,26)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2019 kcal/mol

Physical Properties
Molecular Weight: 368.364 g/mol	logS: -4.87984	SlogP: 2.53877	Reactive groups: 0

Topological Properties
Globularity: 0.0672641	Sterimol/B1: 2.38299	Sterimol/B2: 2.4791	Sterimol/B3: 4.5982
Sterimol/B4: 10.3726	Sterimol/L: 14.8419

Surface and Volume Properties
Accessible surface: 607.017	Positive charged surface: 365.985	Negative charged surface: 241.032	Volume: 330.75
Hydrophobic surface: 480.077	Hydrophilic surface: 126.94

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.