MMsINC Database Search


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MMsINC code: MMs01315839

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O1CCN(CC1)c1ccc(NC(=O)COC(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C21H24N2O6/c1-26-17-4-3-5-18(27-2)20(17)21(25)29-14-19(24)22-15-6-8-16(9-7-15)23-10-12-28-13-11-23/h3-9H,10-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.576 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.08269	SlogP: 2.3359	Reactive groups: 0

Topological Properties
Globularity: 0.0564051	Sterimol/B1: 2.25863	Sterimol/B2: 3.66131	Sterimol/B3: 4.38605
Sterimol/B4: 9.43191	Sterimol/L: 19.8145

Surface and Volume Properties
Accessible surface: 710.669	Positive charged surface: 530.789	Negative charged surface: 179.88	Volume: 373.25
Hydrophobic surface: 591.943	Hydrophilic surface: 118.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.