MMsINC Database Search


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MMsINC code: MMs01705446

Type: Neutral
Formula: C₂₀H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)CNC(=O)NC(C)C

InChI:

InChI=1/C20H21FN2O4/c1-13(2)23-20(26)22-11-14-3-5-16(6-4-14)19(25)27-12-18(24)15-7-9-17(21)10-8-15/h3-10,13H,11-12H2,1-2H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9561 kcal/mol

Physical Properties
Molecular Weight: 372.396 g/mol	logS: -4.80261	SlogP: 3.3394	Reactive groups: 1

Topological Properties
Globularity: 0.0269304	Sterimol/B1: 2.75283	Sterimol/B2: 4.24959	Sterimol/B3: 4.59439
Sterimol/B4: 4.80112	Sterimol/L: 23.0832

Surface and Volume Properties
Accessible surface: 683.12	Positive charged surface: 404.12	Negative charged surface: 278.999	Volume: 352.25
Hydrophobic surface: 498.554	Hydrophilic surface: 184.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.