MMsINC Database Search


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MMsINC code: MMs01584798

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)cc1

InChI:

InChI=1/C21H19NO5/c1-2-26-17-9-7-16(8-10-17)22-20(24)13-27-21(25)18-11-14-5-3-4-6-15(14)12-19(18)23/h3-12,23H,2,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.964 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.65656	SlogP: 3.7396	Reactive groups: 0

Topological Properties
Globularity: 0.00988593	Sterimol/B1: 2.76061	Sterimol/B2: 3.09428	Sterimol/B3: 4.0312
Sterimol/B4: 6.56988	Sterimol/L: 21.2986

Surface and Volume Properties
Accessible surface: 652.339	Positive charged surface: 400.874	Negative charged surface: 241.21	Volume: 342.5
Hydrophobic surface: 500.448	Hydrophilic surface: 151.891

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.