MMsINC Database Search


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MMsINC code: MMs00507211

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(OCC(=O)N)cc1

InChI:

InChI=1/C18H20N2O6/c1-23-14-8-11(9-15(24-2)17(14)25-3)18(22)20-12-4-6-13(7-5-12)26-10-16(19)21/h4-9H,10H2,1-3H3,(H2,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.964 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -3.83495	SlogP: 1.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0226709	Sterimol/B1: 2.17641	Sterimol/B2: 3.02886	Sterimol/B3: 3.27787
Sterimol/B4: 9.41095	Sterimol/L: 20.384

Surface and Volume Properties
Accessible surface: 640.615	Positive charged surface: 476.441	Negative charged surface: 164.173	Volume: 330.125
Hydrophobic surface: 464.681	Hydrophilic surface: 175.934

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.