MMsINC Database Search


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MMsINC code: MMs02752111

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C(=O)c1cc(ccc1NC(=O)C)Cc1cc(C(OC)=O)c(NC(=O)C)cc1)C

InChI:

InChI=1/C21H22N2O6/c1-12(24)22-18-7-5-14(10-16(18)20(26)28-3)9-15-6-8-19(23-13(2)25)17(11-15)21(27)29-4/h5-8,10-11H,9H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.943 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.68362	SlogP: 2.76737	Reactive groups: 0

Topological Properties
Globularity: 0.116711	Sterimol/B1: 2.19849	Sterimol/B2: 3.99135	Sterimol/B3: 6.71845
Sterimol/B4: 8.99015	Sterimol/L: 16.7941

Surface and Volume Properties
Accessible surface: 687.882	Positive charged surface: 484.315	Negative charged surface: 203.567	Volume: 369.875
Hydrophobic surface: 545.078	Hydrophilic surface: 142.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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.