MMsINC Database Search


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MMsINC code: MMs01548912

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N2CCC(CC2)C(OC)=O)=O)c1C

InChI:

InChI=1/C20H22N2O6/c1-13-17(18(21-28-13)14-6-4-3-5-7-14)20(25)27-12-16(23)22-10-8-15(9-11-22)19(24)26-2/h3-7,15H,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0864 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.90514	SlogP: 2.21842	Reactive groups: 0

Topological Properties
Globularity: 0.0579571	Sterimol/B1: 1.98362	Sterimol/B2: 3.24149	Sterimol/B3: 4.48774
Sterimol/B4: 10.2663	Sterimol/L: 17.5567

Surface and Volume Properties
Accessible surface: 663.035	Positive charged surface: 416.511	Negative charged surface: 246.524	Volume: 357.125
Hydrophobic surface: 536.38	Hydrophilic surface: 126.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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.