MMsINC Database Search


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MMsINC code: MMs00194334

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(O)=
O

InChI:

InChI=1/C20H20N2O6/c1-13(2)12-28-17-8-6-15(7-9-17)19(23)21-18(20(24)25)11-14-4-3-5-16(10-14)22(26)27/h3-11,13H,12H2,1-2H3,(H,21,23)(H,24,25)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.432 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -5.43748	SlogP: 3.4851	Reactive groups: 0

Topological Properties
Globularity: 0.0244765	Sterimol/B1: 2.75846	Sterimol/B2: 2.98721	Sterimol/B3: 4.09205
Sterimol/B4: 6.18797	Sterimol/L: 20.8381

Surface and Volume Properties
Accessible surface: 652.511	Positive charged surface: 353.459	Negative charged surface: 299.053	Volume: 350
Hydrophobic surface: 436.891	Hydrophilic surface: 215.62

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00194335
ASINEX-ZINC00854215