MMsINC Database Search


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MMsINC code: MMs03415520

Type: Neutral
Formula: C₂₁H₁₈N₂O₆

SMILES:

Oc1c(C(=O)N)c(O)c2c(cc3c(c2O)c(O)c2c(c3)cccc2O)c1N(C)C

InChI:

InChI=1/C21H18N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-7,24-28H,1-2H3,(H2,22,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.268 kcal/mol

Physical Properties
Molecular Weight: 394.383 g/mol	logS: -5.3883	SlogP: 2.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0401827	Sterimol/B1: 2.40633	Sterimol/B2: 2.57014	Sterimol/B3: 4.7364
Sterimol/B4: 7.73195	Sterimol/L: 15.8599

Surface and Volume Properties
Accessible surface: 596.68	Positive charged surface: 389.683	Negative charged surface: 174.395	Volume: 344.625
Hydrophobic surface: 356.436	Hydrophilic surface: 240.244

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.