MMsINC Database Search


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MMsINC code: MMs02793693

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C22H20N2O5/c1-16-13-19(24(26)27)9-12-21(16)29-15-22(25)23-18-7-10-20(11-8-18)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)=130.167 kcal/mol

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

Topological Properties
Globularity: 0.0171261	Sterimol/B1: 2.16555	Sterimol/B2: 3.14421	Sterimol/B3: 3.58434
Sterimol/B4: 6.75983	Sterimol/L: 23.9974

Surface and Volume Properties
Accessible surface: 691.625	Positive charged surface: 374.716	Negative charged surface: 316.909	Volume: 366
Hydrophobic surface: 552.834	Hydrophilic surface: 138.791

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.