MMsINC Database Search


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MMsINC code: MMs01525768

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H19NO5/c1-26-19-9-5-4-8-16(19)12-22-20(24)13-27-21(25)17-10-14-6-2-3-7-15(14)11-18(17)23/h2-11,23H,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4658 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.27339	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.0569364	Sterimol/B1: 2.3842	Sterimol/B2: 4.68748	Sterimol/B3: 5.26966
Sterimol/B4: 7.17434	Sterimol/L: 20.3486

Surface and Volume Properties
Accessible surface: 656.848	Positive charged surface: 417.172	Negative charged surface: 229.136	Volume: 344.125
Hydrophobic surface: 524.304	Hydrophilic surface: 132.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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.