MMsINC Database Search


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MMsINC code: MMs03086119

Type: Neutral
Formula: C₂₂H₁₈N₂O₈

SMILES:

O=C1N(CCOC(=O)C)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CCOC(=O)C)C1=O

InChI:

InChI=1/C22H18N2O8/c1-11(25)31-9-7-23-19(27)13-3-5-15-18-16(6-4-14(17(13)18)20(23)28)22(30)24(21(15)29)8-10-32-12(2)26/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.181 kcal/mol

Physical Properties
Molecular Weight: 438.392 g/mol	logS: -5.19352	SlogP: 1.158	Reactive groups: 0

Topological Properties
Globularity: 0.166835	Sterimol/B1: 2.56501	Sterimol/B2: 3.35434	Sterimol/B3: 6.21527
Sterimol/B4: 6.67155	Sterimol/L: 15.8771

Surface and Volume Properties
Accessible surface: 662.115	Positive charged surface: 406.588	Negative charged surface: 244.906	Volume: 372.875
Hydrophobic surface: 474.744	Hydrophilic surface: 187.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.