MMsINC Database Search


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MMsINC code: MMs00320668

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O1CCOc2c1cc1C=C(CN(C(=O)C)CCO)C(=O)Nc1c2

InChI:

InChI=1/C16H18N2O5/c1-10(20)18(2-3-19)9-12-6-11-7-14-15(23-5-4-22-14)8-13(11)17-16(12)21/h6-8,19H,2-5,9H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.295 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.34578	SlogP: 0.6341	Reactive groups: 0

Topological Properties
Globularity: 0.0677228	Sterimol/B1: 2.24333	Sterimol/B2: 3.11329	Sterimol/B3: 5.06684
Sterimol/B4: 5.53257	Sterimol/L: 15.6663

Surface and Volume Properties
Accessible surface: 538.864	Positive charged surface: 395.318	Negative charged surface: 143.546	Volume: 287.625
Hydrophobic surface: 384.334	Hydrophilic surface: 154.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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.