MMsINC Database Search


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MMsINC code: MMs00176633

Type: Tautomer
Formula: C₁₇H₂₁NO₇

SMILES:

O(C)c1cc(ccc1O)C1N(CC(OC)OC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H21NO7/c1-9(19)14-15(10-5-6-11(20)12(7-10)23-2)18(17(22)16(14)21)8-13(24-3)25-4/h5-7,13-15,20H,8H2,1-4H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.107 kcal/mol

Physical Properties
Molecular Weight: 351.355 g/mol	logS: -1.85484	SlogP: 0.7728	Reactive groups: 0

Topological Properties
Globularity: 0.236808	Sterimol/B1: 2.48609	Sterimol/B2: 3.98021	Sterimol/B3: 6.50369
Sterimol/B4: 7.05594	Sterimol/L: 13.6456

Surface and Volume Properties
Accessible surface: 569.446	Positive charged surface: 424.783	Negative charged surface: 144.663	Volume: 319.25
Hydrophobic surface: 411.458	Hydrophilic surface: 157.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00176632
ASINEX-ZINC00813466