MMsINC Database Search


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MMsINC code: MMs02727324

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(c1ccccc1C(Oc1ccc(cc1)C)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C20H18N2O5/c1-13-8-10-14(11-9-13)26-19(23)15-6-4-5-7-16(15)27-20-21-17(24-2)12-18(22-20)25-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8178 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -5.98345	SlogP: 3.81372	Reactive groups: 0

Topological Properties
Globularity: 0.226859	Sterimol/B1: 3.90578	Sterimol/B2: 5.35976	Sterimol/B3: 6.36358
Sterimol/B4: 7.5784	Sterimol/L: 14.249

Surface and Volume Properties
Accessible surface: 634.309	Positive charged surface: 427.476	Negative charged surface: 206.834	Volume: 342.25
Hydrophobic surface: 569.78	Hydrophilic surface: 64.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.