MMsINC Database Search


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MMsINC code: MMs02090774

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

o1cccc1CNC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccc(cc1)C

InChI:

InChI=1/C22H22N2O5/c1-4-28-22(27)17-14(3)24-19(18(17)15-9-7-13(2)8-10-15)20(25)21(26)23-12-16-6-5-11-29-16/h5-11,24H,4,12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4639 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.9006	SlogP: 3.83374	Reactive groups: 0

Topological Properties
Globularity: 0.0565228	Sterimol/B1: 2.14822	Sterimol/B2: 5.12935	Sterimol/B3: 5.18618
Sterimol/B4: 8.21931	Sterimol/L: 19.2772

Surface and Volume Properties
Accessible surface: 698.088	Positive charged surface: 416.755	Negative charged surface: 281.334	Volume: 377.5
Hydrophobic surface: 538.553	Hydrophilic surface: 159.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.