MMsINC Database Search


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MMsINC code: MMs01689415

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C)c1c(OC)c(OC)ccc1CN(C(=O)CCN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C22H24N2O6/c1-23(13-14-9-10-17(28-2)20(30-4)19(14)29-3)18(25)11-12-24-21(26)15-7-5-6-8-16(15)22(24)27/h5-10H,11-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.091 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -3.80227	SlogP: 2.6235	Reactive groups: 0

Topological Properties
Globularity: 0.115867	Sterimol/B1: 2.10873	Sterimol/B2: 2.59886	Sterimol/B3: 7.1645
Sterimol/B4: 7.19363	Sterimol/L: 19.2009

Surface and Volume Properties
Accessible surface: 686.098	Positive charged surface: 510.079	Negative charged surface: 176.019	Volume: 391
Hydrophobic surface: 578.106	Hydrophilic surface: 107.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.