MMsINC Database Search


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MMsINC code: MMs03264061

Type: Neutral
Formula: C₂₀H₁₄N₂O₅

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(N)ccc3O)c(N)cc1-c1ccc(O)cc1

InChI:

InChI=1/C20H14N2O5/c21-11-5-6-13(24)16-14(11)20(27)17-15(19(16)26)12(22)7-10(18(17)25)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.431 kcal/mol

Physical Properties
Molecular Weight: 362.341 g/mol	logS: -4.66729	SlogP: 2.4102	Reactive groups: 0

Topological Properties
Globularity: 0.0235063	Sterimol/B1: 2.16662	Sterimol/B2: 3.91009	Sterimol/B3: 4.06597
Sterimol/B4: 6.4629	Sterimol/L: 17.2914

Surface and Volume Properties
Accessible surface: 559.732	Positive charged surface: 355.237	Negative charged surface: 199.762	Volume: 314.875
Hydrophobic surface: 292.368	Hydrophilic surface: 267.364

Pharmacophoric Properties
Hydrogen bond donors: 5	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.