MMsINC Database Search


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MMsINC code: MMs00568114

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

o1c2c(nc1C)cccc2C(=O)NC(CC(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O5/c1-4-27-19(24)12-18(14-8-10-15(26-3)11-9-14)23-21(25)16-6-5-7-17-20(16)28-13(2)22-17/h5-11,18H,4,12H2,1-3H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2683 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.58889	SlogP: 3.66462	Reactive groups: 1

Topological Properties
Globularity: 0.0758167	Sterimol/B1: 2.11528	Sterimol/B2: 2.35199	Sterimol/B3: 5.44242
Sterimol/B4: 11.3282	Sterimol/L: 17.0316

Surface and Volume Properties
Accessible surface: 684.783	Positive charged surface: 457.597	Negative charged surface: 227.187	Volume: 362
Hydrophobic surface: 551.898	Hydrophilic surface: 132.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.