MMsINC Database Search


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MMsINC code: MMs02573819

Type: Neutral
Formula: C₂₁H₂₄N₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCC(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C21H24N2O7/c1-13-7-5-6-8-15(13)23-18(24)12-30-19(25)11-22-21(26)14-9-16(27-2)20(29-4)17(10-14)28-3/h5-10H,11-12H2,1-4H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.205 kcal/mol

Physical Properties
Molecular Weight: 416.43 g/mol	logS: -4.24722	SlogP: 1.93252	Reactive groups: 1

Topological Properties
Globularity: 0.0104341	Sterimol/B1: 2.2259	Sterimol/B2: 3.75024	Sterimol/B3: 3.79688
Sterimol/B4: 7.05012	Sterimol/L: 22.574

Surface and Volume Properties
Accessible surface: 734.5	Positive charged surface: 533.091	Negative charged surface: 201.408	Volume: 388.25
Hydrophobic surface: 587.547	Hydrophilic surface: 146.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.