MMsINC Database Search


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MMsINC code: MMs01246714

Type: Neutral
Formula: C₂₃H₂₁NO₆

SMILES:

O(c1ccc(NC(=O)COC(=O)c2c(OC)cccc2OC)cc1)c1ccccc1

InChI:

InChI=1/C23H21NO6/c1-27-19-9-6-10-20(28-2)22(19)23(26)29-15-21(25)24-16-11-13-18(14-12-16)30-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.736 kcal/mol

Physical Properties
Molecular Weight: 407.422 g/mol	logS: -5.64651	SlogP: 4.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0902578	Sterimol/B1: 2.36645	Sterimol/B2: 2.52064	Sterimol/B3: 6.80088
Sterimol/B4: 7.72909	Sterimol/L: 19.2601

Surface and Volume Properties
Accessible surface: 721.067	Positive charged surface: 474.417	Negative charged surface: 246.65	Volume: 381.25
Hydrophobic surface: 630.077	Hydrophilic surface: 90.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.