MMsINC Database Search


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MMsINC code: MMs00239028

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

o1c2cc(n(c2cc1C)CC(=O)Nc1cc(OC)c(OC)cc1)C(OCC)=O

InChI:

InChI=1/C20H22N2O6/c1-5-27-20(24)15-10-17-14(8-12(2)28-17)22(15)11-19(23)21-13-6-7-16(25-3)18(9-13)26-4/h6-10H,5,11H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.247 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -4.40868	SlogP: 3.64172	Reactive groups: 0

Topological Properties
Globularity: 0.179395	Sterimol/B1: 2.51046	Sterimol/B2: 3.23516	Sterimol/B3: 6.2295
Sterimol/B4: 10.5466	Sterimol/L: 16.0031

Surface and Volume Properties
Accessible surface: 671.948	Positive charged surface: 474.736	Negative charged surface: 197.212	Volume: 359.75
Hydrophobic surface: 548.336	Hydrophilic surface: 123.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.