MMsINC Database Search


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MMsINC code: MMs01677289

Type: Neutral
Formula: C₂₂H₂₁NO₇

SMILES:

O1c2c(cc(CC)c(O)c2)C(=CC1=O)COC(=O)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO7/c1-3-13-8-17-15(9-20(25)30-19(17)10-18(13)24)12-29-21(26)11-23-22(27)14-4-6-16(28-2)7-5-14/h4-10,24H,3,11-12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.801 kcal/mol

Physical Properties
Molecular Weight: 411.41 g/mol	logS: -5.49335	SlogP: 2.23877	Reactive groups: 1

Topological Properties
Globularity: 0.00852783	Sterimol/B1: 2.19059	Sterimol/B2: 2.56933	Sterimol/B3: 3.55676
Sterimol/B4: 9.82254	Sterimol/L: 20.942

Surface and Volume Properties
Accessible surface: 699.838	Positive charged surface: 431.068	Negative charged surface: 268.77	Volume: 374.875
Hydrophobic surface: 477.565	Hydrophilic surface: 222.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.