MMsINC Database Search


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MMsINC code: MMs00018289

Type: Neutral
Formula: C₂₀H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(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)=89.6159 kcal/mol

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

Topological Properties
Globularity: 0.35798	Sterimol/B1: 2.14243	Sterimol/B2: 4.35	Sterimol/B3: 5.74028
Sterimol/B4: 9.77483	Sterimol/L: 12.5844

Surface and Volume Properties
Accessible surface: 544.513	Positive charged surface: 303.626	Negative charged surface: 240.886	Volume: 302.25
Hydrophobic surface: 330.581	Hydrophilic surface: 213.932

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.