MMsINC Database Search


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MMsINC code: MMs00017750

Type: Neutral
Formula: C₂₀H₁₃NO₅

SMILES:

O1C2(c3c(cc(N)cc3)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1

InChI:

InChI=1/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.672 kcal/mol

Physical Properties
Molecular Weight: 347.326 g/mol	logS: -4.97074	SlogP: 3.5595	Reactive groups: 0

Topological Properties
Globularity: 0.235427	Sterimol/B1: 2.5317	Sterimol/B2: 5.92452	Sterimol/B3: 6.80298
Sterimol/B4: 6.92996	Sterimol/L: 12.6647

Surface and Volume Properties
Accessible surface: 545.669	Positive charged surface: 302.223	Negative charged surface: 243.446	Volume: 302.75
Hydrophobic surface: 328.071	Hydrophilic surface: 217.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.