MMsINC Database Search


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MMsINC code: MMs00016357

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

O1CCOCCOc2cc(NC(=O)C=C)ccc2OCCOCC1

InChI:

InChI=1/C17H23NO6/c1-2-17(19)18-14-3-4-15-16(13-14)24-12-10-22-8-6-20-5-7-21-9-11-23-15/h2-4,13H,1,5-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.178 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -2.76072	SlogP: 1.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0355135	Sterimol/B1: 3.06144	Sterimol/B2: 3.19431	Sterimol/B3: 5.12179
Sterimol/B4: 5.71755	Sterimol/L: 18.1773

Surface and Volume Properties
Accessible surface: 583.24	Positive charged surface: 446.733	Negative charged surface: 136.507	Volume: 323.125
Hydrophobic surface: 475.168	Hydrophilic surface: 108.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.