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MMsINC code: MMs00539090

Type: Ionized
Formula: C₂₂H₂₇N₂O₅-

SMILES:

O(C(=O)c1[nH]c(C)c(CN(C(=O)CCC(=O)[O-])CCc2ccccc2)c1C)CC

InChI:

InChI=1/C22H28N2O5/c1-4-29-22(28)21-15(2)18(16(3)23-21)14-24(19(25)10-11-20(26)27)13-12-17-8-6-5-7-9-17/h5-9,23H,4,10-14H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3765 kcal/mol

Physical Properties
Molecular Weight: 399.467 g/mol	logS: -3.05346	SlogP: 2.17601	Reactive groups: 0

Topological Properties
Globularity: 0.0815213	Sterimol/B1: 2.58712	Sterimol/B2: 2.64725	Sterimol/B3: 4.68273
Sterimol/B4: 12.0526	Sterimol/L: 17.1039

Surface and Volume Properties
Accessible surface: 685.033	Positive charged surface: 426.959	Negative charged surface: 258.074	Volume: 394.5
Hydrophobic surface: 480.61	Hydrophilic surface: 204.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00539089
CHEMBLOCK-ZINC03627280