MMsINC Database Search


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MMsINC code: MMs02301289

Type: Neutral
Formula: C₂₁H₂₈N₂O₆

SMILES:

O(C(=O)c1c(C)c([nH]c1Cc1c(C(OCC)=O)c([nH]c1C)C)C(OCC)=O)CC

InChI:

InChI=1/C21H28N2O6/c1-7-27-19(24)16-11(4)18(21(26)29-9-3)23-15(16)10-14-12(5)22-13(6)17(14)20(25)28-8-2/h22-23H,7-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1802 kcal/mol

Physical Properties
Molecular Weight: 404.463 g/mol	logS: -3.29416	SlogP: 3.38893	Reactive groups: 0

Topological Properties
Globularity: 0.350119	Sterimol/B1: 4.57257	Sterimol/B2: 6.28216	Sterimol/B3: 6.582
Sterimol/B4: 8.43521	Sterimol/L: 15.3276

Surface and Volume Properties
Accessible surface: 757.971	Positive charged surface: 516.958	Negative charged surface: 241.014	Volume: 394
Hydrophobic surface: 548.89	Hydrophilic surface: 209.081

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.