MMsINC Database Search


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MMsINC code: MMs03572461

Type: Tautomer
Formula: C₂₁H₂₀FNO₆

SMILES:

Fc1ccc(cc1)C(=O)C1C(N(CCOCCO)C(=O)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C21H20FNO6/c22-15-6-4-13(5-7-15)19(26)17-18(14-2-1-3-16(25)12-14)23(21(28)20(17)27)8-10-29-11-9-24/h1-7,12,17-18,24-25H,8-11H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.352 kcal/mol

Physical Properties
Molecular Weight: 401.39 g/mol	logS: -3.63407	SlogP: 1.5872	Reactive groups: 0

Topological Properties
Globularity: 0.141046	Sterimol/B1: 2.50268	Sterimol/B2: 2.97406	Sterimol/B3: 5.37397
Sterimol/B4: 6.94164	Sterimol/L: 16.5238

Surface and Volume Properties
Accessible surface: 625.099	Positive charged surface: 393.766	Negative charged surface: 231.333	Volume: 357.375
Hydrophobic surface: 436.581	Hydrophilic surface: 188.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03572460
PUBCHEM-ZINC06161191