MMsINC Database Search


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MMsINC code: MMs01462869

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

o1nc(-n2c(C)c(cc2C)C(=O)COC(=O)COc2ccc(OC)cc2)cc1C

InChI:

InChI=1/C21H22N2O6/c1-13-9-18(15(3)23(13)20-10-14(2)29-22-20)19(24)11-28-21(25)12-27-17-7-5-16(26-4)6-8-17/h5-10H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.119 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.05193	SlogP: 3.20406	Reactive groups: 1

Topological Properties
Globularity: 0.00767496	Sterimol/B1: 2.36723	Sterimol/B2: 2.78068	Sterimol/B3: 3.15345
Sterimol/B4: 6.72212	Sterimol/L: 24.5642

Surface and Volume Properties
Accessible surface: 707.857	Positive charged surface: 431.568	Negative charged surface: 276.289	Volume: 373.125
Hydrophobic surface: 584.541	Hydrophilic surface: 123.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.