MMsINC Database Search


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MMsINC code: MMs01227716

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O1CCOCCOc2c(OCC1)cc(NC(=O)C)cc2

InChI:

InChI=1/C14H19NO5/c1-11(16)15-12-2-3-13-14(10-12)20-9-7-18-5-4-17-6-8-19-13/h2-3,10H,4-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.499 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.12921	SlogP: 1.4494	Reactive groups: 0

Topological Properties
Globularity: 0.0442624	Sterimol/B1: 2.45283	Sterimol/B2: 3.36715	Sterimol/B3: 4.63108
Sterimol/B4: 5.05894	Sterimol/L: 15.565

Surface and Volume Properties
Accessible surface: 492.422	Positive charged surface: 374.602	Negative charged surface: 117.82	Volume: 265.125
Hydrophobic surface: 413.188	Hydrophilic surface: 79.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.