MMsINC Database Search


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MMsINC code: MMs01396683

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OC(C(=O)Nc2ccc(cc2)CC)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H22N2O7/c1-5-13-6-8-14(9-7-13)21-19(23)12(2)29-20(24)15-10-17(27-3)18(28-4)11-16(15)22(25)26/h6-12H,5H2,1-4H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.227 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.97038	SlogP: 3.35837	Reactive groups: 0

Topological Properties
Globularity: 0.0870104	Sterimol/B1: 3.51776	Sterimol/B2: 4.86504	Sterimol/B3: 5.92577
Sterimol/B4: 6.55228	Sterimol/L: 20.6045

Surface and Volume Properties
Accessible surface: 691.106	Positive charged surface: 443.502	Negative charged surface: 247.604	Volume: 364.875
Hydrophobic surface: 502.765	Hydrophilic surface: 188.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.