MMsINC Database Search


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MMsINC code: MMs03264059

Type: Neutral
Formula: C₂₀H₁₄N₂O₅

SMILES:

Oc1c2c(c(N)c(c1)-c1ccc(O)cc1)C(=O)c1c(C2=O)c(N)ccc1O

InChI:

InChI=1/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)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)=137.51 kcal/mol

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

Topological Properties
Globularity: 0.0226403	Sterimol/B1: 2.15426	Sterimol/B2: 3.87012	Sterimol/B3: 4.2616
Sterimol/B4: 6.00275	Sterimol/L: 17.3188

Surface and Volume Properties
Accessible surface: 548.341	Positive charged surface: 355.397	Negative charged surface: 189.305	Volume: 313.25
Hydrophobic surface: 286.289	Hydrophilic surface: 262.052

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.