MMsINC Database Search


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MMsINC code: MMs00211328

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1

InChI:

InChI=1/C22H20N2O5/c1-16-7-8-18(24(26)27)13-21(16)23-22(25)15-29-20-11-9-19(10-12-20)28-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.476 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -6.20067	SlogP: 4.76612	Reactive groups: 0

Topological Properties
Globularity: 0.0187939	Sterimol/B1: 2.04409	Sterimol/B2: 3.171	Sterimol/B3: 3.7785
Sterimol/B4: 8.16522	Sterimol/L: 22.5762

Surface and Volume Properties
Accessible surface: 692.878	Positive charged surface: 366.707	Negative charged surface: 326.172	Volume: 366.5
Hydrophobic surface: 558.74	Hydrophilic surface: 134.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.