MMsINC Database Search


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MMsINC code: MMs01461565

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(CC(OCC(=O)NC(=O)NC(C)C)=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H20N2O6/c1-10(2)16-15(20)17-13(18)8-23-14(19)9-22-12-6-4-11(21-3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1589 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -2.94933	SlogP: 0.8514	Reactive groups: 1

Topological Properties
Globularity: 0.0119373	Sterimol/B1: 2.46488	Sterimol/B2: 3.9034	Sterimol/B3: 4.08904
Sterimol/B4: 4.34022	Sterimol/L: 22.0301

Surface and Volume Properties
Accessible surface: 621.966	Positive charged surface: 429.524	Negative charged surface: 192.441	Volume: 301
Hydrophobic surface: 416.751	Hydrophilic surface: 205.215

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.