MMsINC Database Search


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MMsINC code: MMs00796683

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H18N2O6/c1-23-13-6-4-12(8-15(13)24-2)20-18(22)17(21)19-9-11-3-5-14-16(7-11)26-10-25-14/h3-8H,9-10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.516 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -3.5833	SlogP: 1.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0478811	Sterimol/B1: 1.969	Sterimol/B2: 3.76912	Sterimol/B3: 4.20211
Sterimol/B4: 7.50578	Sterimol/L: 18.9604

Surface and Volume Properties
Accessible surface: 635.765	Positive charged surface: 457.085	Negative charged surface: 178.68	Volume: 322.75
Hydrophobic surface: 459.287	Hydrophilic surface: 176.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.