MMsINC Database Search


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MMsINC code: MMs03090344

Type: Neutral
Formula: C₂₀H₁₅NO₆

SMILES:

Oc1c2c(cc(O)c1C(=O)N)cc1c(c2O)c(O)c2c(cccc2O)c1C

InChI:

InChI=1/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.888 kcal/mol

Physical Properties
Molecular Weight: 365.341 g/mol	logS: -5.93481	SlogP: 3.08152	Reactive groups: 0

Topological Properties
Globularity: 0.0193476	Sterimol/B1: 1.969	Sterimol/B2: 2.95294	Sterimol/B3: 3.16967
Sterimol/B4: 7.68593	Sterimol/L: 16.4038

Surface and Volume Properties
Accessible surface: 553.784	Positive charged surface: 321.576	Negative charged surface: 200.064	Volume: 315
Hydrophobic surface: 286.558	Hydrophilic surface: 267.226

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.