MMsINC Database Search


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MMsINC code: MMs02244400

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C15H19NO5/c1-2-15(17)16-12-3-4-13-14(11-12)21-10-8-19-6-5-18-7-9-20-13/h2-4,11H,1,5-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.969 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.61808	SlogP: 1.6155	Reactive groups: 0

Topological Properties
Globularity: 0.060824	Sterimol/B1: 2.29715	Sterimol/B2: 3.46838	Sterimol/B3: 4.25442
Sterimol/B4: 6.48213	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 515.828	Positive charged surface: 370.14	Negative charged surface: 145.688	Volume: 276.25
Hydrophobic surface: 399.892	Hydrophilic surface: 115.936

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.