MMsINC Database Search


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MMsINC code: MMs01440511

Type: Neutral
Formula: C₂₁H₂₀FNO₆

SMILES:

Fc1ccc(cc1)C(=O)CCC(OCC(=O)Nc1ccc(cc1)C(OCC)=O)=O

InChI:

InChI=1/C21H20FNO6/c1-2-28-21(27)15-5-9-17(10-6-15)23-19(25)13-29-20(26)12-11-18(24)14-3-7-16(22)8-4-14/h3-10H,2,11-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3247 kcal/mol

Physical Properties
Molecular Weight: 401.39 g/mol	logS: -4.86215	SlogP: 3.1472	Reactive groups: 1

Topological Properties
Globularity: 0.00792559	Sterimol/B1: 2.518	Sterimol/B2: 3.64724	Sterimol/B3: 3.89948
Sterimol/B4: 4.11501	Sterimol/L: 26.1749

Surface and Volume Properties
Accessible surface: 724.774	Positive charged surface: 430.816	Negative charged surface: 293.958	Volume: 363.625
Hydrophobic surface: 541.737	Hydrophilic surface: 183.037

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.