MMsINC Database Search


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MMsINC code: MMs03450994

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

Oc1c2c(C(=O)c3c(cc(NCCO)c(NCCO)c3)C2=O)c(O)cc1

InChI:

InChI=1/C18H18N2O6/c21-5-3-19-11-7-9-10(8-12(11)20-4-6-22)18(26)16-14(24)2-1-13(23)15(16)17(9)25/h1-2,7-8,19-24H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.543 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -2.34894	SlogP: 0.6816	Reactive groups: 0

Topological Properties
Globularity: 0.017966	Sterimol/B1: 2.76784	Sterimol/B2: 2.85315	Sterimol/B3: 5.23823
Sterimol/B4: 6.60864	Sterimol/L: 15.3219

Surface and Volume Properties
Accessible surface: 592.953	Positive charged surface: 424.013	Negative charged surface: 168.94	Volume: 315.875
Hydrophobic surface: 326.162	Hydrophilic surface: 266.791

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.