MMsINC Database Search


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MMsINC code: MMs01434785

Type: Neutral
Formula: C₂₃H₂₂N₂O₇

SMILES:

o1cccc1C(=O)Nc1ccccc1C(OCC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)=O

InChI:

InChI=1/C23H22N2O7/c1-4-30-23(29)19-13(2)20(24-14(19)3)17(26)12-32-22(28)15-8-5-6-9-16(15)25-21(27)18-10-7-11-31-18/h5-11,24H,4,12H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.42 kcal/mol

Physical Properties
Molecular Weight: 438.436 g/mol	logS: -5.36636	SlogP: 3.69324	Reactive groups: 0

Topological Properties
Globularity: 0.0255994	Sterimol/B1: 2.13322	Sterimol/B2: 5.30255	Sterimol/B3: 5.92663
Sterimol/B4: 7.12611	Sterimol/L: 21.0114

Surface and Volume Properties
Accessible surface: 755.63	Positive charged surface: 436.595	Negative charged surface: 319.036	Volume: 402.375
Hydrophobic surface: 573.337	Hydrophilic surface: 182.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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.