MMsINC Database Search


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MMsINC code: MMs02091037

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(C)c1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N(CCCC)C)C

InChI:

InChI=1/C22H28N2O5/c1-6-8-13-24(4)21(26)20(25)19-18(15-9-11-16(28-5)12-10-15)17(14(3)23-19)22(27)29-7-2/h9-12,23H,6-8,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.981 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -4.8958	SlogP: 3.61662	Reactive groups: 0

Topological Properties
Globularity: 0.0774738	Sterimol/B1: 2.21115	Sterimol/B2: 5.41187	Sterimol/B3: 5.75464
Sterimol/B4: 7.93615	Sterimol/L: 18.5488

Surface and Volume Properties
Accessible surface: 728.02	Positive charged surface: 531.48	Negative charged surface: 196.54	Volume: 394.25
Hydrophobic surface: 584.536	Hydrophilic surface: 143.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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.