MMsINC Database Search


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MMsINC code: MMs00685002

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C\1/C(=O)N(C2CCCCC2)C(=O)NC/1=O

InChI:

InChI=1/C20H24N2O6/c1-26-15-10-9-12(16(27-2)17(15)28-3)11-14-18(23)21-20(25)22(19(14)24)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,21,23,25)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6991 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -4.32739	SlogP: 2.5069	Reactive groups: 0

Topological Properties
Globularity: 0.135102	Sterimol/B1: 2.37425	Sterimol/B2: 2.52089	Sterimol/B3: 5.83355
Sterimol/B4: 9.88438	Sterimol/L: 14.6787

Surface and Volume Properties
Accessible surface: 635.551	Positive charged surface: 502.063	Negative charged surface: 133.488	Volume: 356.875
Hydrophobic surface: 506.364	Hydrophilic surface: 129.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.