MMsINC Database Search


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MMsINC code: MMs01468309

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1ccc(OC(C)C)cc1)C

InChI:

InChI=1/C20H22N2O7/c1-12(2)28-16-8-5-14(6-9-16)20(24)29-13(3)19(23)21-17-11-15(22(25)26)7-10-18(17)27-4/h5-13H,1-4H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.117 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.63566	SlogP: 3.5746	Reactive groups: 0

Topological Properties
Globularity: 0.0362917	Sterimol/B1: 3.54474	Sterimol/B2: 4.42369	Sterimol/B3: 4.52691
Sterimol/B4: 6.51786	Sterimol/L: 20.218

Surface and Volume Properties
Accessible surface: 696.411	Positive charged surface: 412.781	Negative charged surface: 283.63	Volume: 369.75
Hydrophobic surface: 478.319	Hydrophilic surface: 218.092

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.