MMsINC Database Search


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MMsINC code: MMs00292321

Type: Neutral
Formula: C₁₆H₂₃NO₆

SMILES:

O1CCOCCOc2cc(NC(=O)C)ccc2OCCOCC1

InChI:

InChI=1/C16H23NO6/c1-13(18)17-14-2-3-15-16(12-14)23-11-9-21-7-5-19-4-6-20-8-10-22-15/h2-3,12H,4-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.252 kcal/mol

Physical Properties
Molecular Weight: 325.361 g/mol	logS: -2.27185	SlogP: 1.466	Reactive groups: 0

Topological Properties
Globularity: 0.0491923	Sterimol/B1: 2.44703	Sterimol/B2: 4.19471	Sterimol/B3: 4.92536
Sterimol/B4: 5.92992	Sterimol/L: 16.6301

Surface and Volume Properties
Accessible surface: 564.628	Positive charged surface: 454.3	Negative charged surface: 110.328	Volume: 308.375
Hydrophobic surface: 488.107	Hydrophilic surface: 76.521

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.