MMsINC Database Search


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MMsINC code: MMs03014153

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(CC(=O)c1cc(n(c1C)-c1ccccc1)C)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C21H20N2O5/c1-14-11-18(15(2)22(14)16-7-5-4-6-8-16)20(24)13-28-21-10-9-17(27-3)12-19(21)23(25)26/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.229 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.16299	SlogP: 4.27264	Reactive groups: 0

Topological Properties
Globularity: 0.0214481	Sterimol/B1: 2.1444	Sterimol/B2: 3.18275	Sterimol/B3: 3.52956
Sterimol/B4: 8.54723	Sterimol/L: 20.3279

Surface and Volume Properties
Accessible surface: 646.764	Positive charged surface: 375.144	Negative charged surface: 271.62	Volume: 356.375
Hydrophobic surface: 527.944	Hydrophilic surface: 118.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.