MMsINC Database Search


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MMsINC code: MMs01467454

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7912 kcal/mol

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

Topological Properties
Globularity: 0.0437764	Sterimol/B1: 2.8284	Sterimol/B2: 3.75371	Sterimol/B3: 5.59216
Sterimol/B4: 7.56245	Sterimol/L: 20.4394

Surface and Volume Properties
Accessible surface: 717.742	Positive charged surface: 431.16	Negative charged surface: 286.582	Volume: 378.75
Hydrophobic surface: 502.186	Hydrophilic surface: 215.556

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.