MMsINC Database Search


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MMsINC code: MMs01701607

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C)c1cc(N2C(=O)C(Nc3cc(ccc3C)C(OC)=O)CC2=O)ccc1OC

InChI:

InChI=1/C21H22N2O6/c1-12-5-6-13(21(26)29-4)9-15(12)22-16-11-19(24)23(20(16)25)14-7-8-17(27-2)18(10-14)28-3/h5-10,16,22H,11H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.825 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.13281	SlogP: 2.54282	Reactive groups: 0

Topological Properties
Globularity: 0.0960151	Sterimol/B1: 2.13295	Sterimol/B2: 2.57111	Sterimol/B3: 6.0327
Sterimol/B4: 9.42966	Sterimol/L: 17.3415

Surface and Volume Properties
Accessible surface: 686.372	Positive charged surface: 484.704	Negative charged surface: 201.669	Volume: 367.875
Hydrophobic surface: 559.902	Hydrophilic surface: 126.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.