MMsINC Database Search


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MMsINC code: MMs02615613

Type: Neutral
Formula: C₂₀H₂₅N₃O₆

SMILES:

O(c1ccccc1C(NOCC(OC(C)(C)C)=O)=C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C20H25N3O6/c1-13(23-27-12-18(24)29-20(2,3)4)14-9-7-8-10-15(14)28-19-21-16(25-5)11-17(22-19)26-6/h7-11,23H,1,12H2,2-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9311 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -5.16054	SlogP: 3.1197	Reactive groups: 1

Topological Properties
Globularity: 0.122305	Sterimol/B1: 3.94413	Sterimol/B2: 5.12057	Sterimol/B3: 6.30784
Sterimol/B4: 6.63808	Sterimol/L: 16.8085

Surface and Volume Properties
Accessible surface: 702.753	Positive charged surface: 498.151	Negative charged surface: 204.602	Volume: 384.875
Hydrophobic surface: 536.626	Hydrophilic surface: 166.127

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.