MMsINC Database Search


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MMsINC code: MMs02610070

Type: Neutral
Formula: C₂₀H₂₃N₃O₆

SMILES:

O(c1ccccc1C(=O)NC1(CCCC1)C(OC)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C20H23N3O6/c1-26-15-12-16(27-2)22-19(21-15)29-14-9-5-4-8-13(14)17(24)23-20(18(25)28-3)10-6-7-11-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9346 kcal/mol

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -4.90569	SlogP: 2.5017	Reactive groups: 0

Topological Properties
Globularity: 0.270836	Sterimol/B1: 2.5424	Sterimol/B2: 5.25768	Sterimol/B3: 6.96553
Sterimol/B4: 7.1614	Sterimol/L: 14.0918

Surface and Volume Properties
Accessible surface: 626.349	Positive charged surface: 465.993	Negative charged surface: 160.356	Volume: 370.375
Hydrophobic surface: 551.532	Hydrophilic surface: 74.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.