MMsINC Database Search


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MMsINC code: MMs00304591

Type: Neutral
Formula: C₂₂H₂₂FNO₅

SMILES:

Fc1ccc(cc1)C1N(CCOC)C(=O)C(O)=C1C(=O)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H22FNO5/c1-13-12-15(6-9-17(13)29-3)20(25)18-19(14-4-7-16(23)8-5-14)24(10-11-28-2)22(27)21(18)26/h4-9,12,19,26H,10-11H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6774 kcal/mol

Physical Properties
Molecular Weight: 399.418 g/mol	logS: -4.51107	SlogP: 3.46292	Reactive groups: 1

Topological Properties
Globularity: 0.229907	Sterimol/B1: 4.08592	Sterimol/B2: 5.26787	Sterimol/B3: 5.536
Sterimol/B4: 7.8763	Sterimol/L: 13.8679

Surface and Volume Properties
Accessible surface: 647.098	Positive charged surface: 431.215	Negative charged surface: 215.883	Volume: 370.5
Hydrophobic surface: 535.948	Hydrophilic surface: 111.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00304593
ASINEX-ZINC04114942