MMsINC Database Search


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MMsINC code: MMs01571205

Type: Neutral
Formula: C₂₂H₂₄FNO₅

SMILES:

Fc1ccc(cc1)COc1ccccc1C(OCC(=O)N1CC(OC(C1)C)C)=O

InChI:

InChI=1/C22H24FNO5/c1-15-11-24(12-16(2)29-15)21(25)14-28-22(26)19-5-3-4-6-20(19)27-13-17-7-9-18(23)10-8-17/h3-10,15-16H,11-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.775 kcal/mol

Physical Properties
Molecular Weight: 401.434 g/mol	logS: -4.89235	SlogP: 3.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0362783	Sterimol/B1: 3.37351	Sterimol/B2: 3.95246	Sterimol/B3: 6.56333
Sterimol/B4: 7.32725	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 704.837	Positive charged surface: 450.384	Negative charged surface: 254.453	Volume: 379
Hydrophobic surface: 584.097	Hydrophilic surface: 120.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.