MMsINC Database Search


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MMsINC code: MMs01645917

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC)c1ncccc1C(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C18H18N2O6/c1-4-26-16-14(6-5-7-19-16)15(21)20-13-9-11(17(22)24-2)8-12(10-13)18(23)25-3/h5-10H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2586 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -3.54904	SlogP: 2.3058	Reactive groups: 0

Topological Properties
Globularity: 0.0494241	Sterimol/B1: 2.39058	Sterimol/B2: 3.69603	Sterimol/B3: 4.85348
Sterimol/B4: 8.29314	Sterimol/L: 16.9648

Surface and Volume Properties
Accessible surface: 643.993	Positive charged surface: 474.377	Negative charged surface: 169.616	Volume: 326.25
Hydrophobic surface: 491.083	Hydrophilic surface: 152.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.