MMsINC Database Search


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MMsINC code: MMs01467453

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C21H24N2O6/c1-6-28-21(27)18-11(2)17(12(3)22-18)20(26)29-14(5)19(25)23-16-9-7-8-15(10-16)13(4)24/h7-10,14,22H,6H2,1-5H3,(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9096 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.18146	SlogP: 3.19484	Reactive groups: 0

Topological Properties
Globularity: 0.0717668	Sterimol/B1: 3.54841	Sterimol/B2: 3.92354	Sterimol/B3: 5.02428
Sterimol/B4: 7.64609	Sterimol/L: 19.8038

Surface and Volume Properties
Accessible surface: 711.922	Positive charged surface: 430.462	Negative charged surface: 281.46	Volume: 380.25
Hydrophobic surface: 501.505	Hydrophilic surface: 210.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.