MMsINC Database Search


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MMsINC code: MMs00281672

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O1CCCC1CNC(=O)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H24N2O5/c1-22-14-6-5-12(10-15(14)23-2)7-8-18-16(20)17(21)19-11-13-4-3-9-24-13/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6978 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -2.56083	SlogP: 0.65767	Reactive groups: 0

Topological Properties
Globularity: 0.0341848	Sterimol/B1: 2.15954	Sterimol/B2: 3.0261	Sterimol/B3: 4.41846
Sterimol/B4: 7.35724	Sterimol/L: 21.0565

Surface and Volume Properties
Accessible surface: 646.64	Positive charged surface: 504.831	Negative charged surface: 141.809	Volume: 325.375
Hydrophobic surface: 516.337	Hydrophilic surface: 130.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.