MMsINC Database Search


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MMsINC code: MMs01561813

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C20H22N2O6/c1-15-3-2-4-17(13-15)27-11-12-28-20(23)18-14-16(22(24)25)5-6-19(18)21-7-9-26-10-8-21/h2-6,13-14H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.758 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -5.09437	SlogP: 2.97562	Reactive groups: 0

Topological Properties
Globularity: 0.0753166	Sterimol/B1: 2.45573	Sterimol/B2: 5.30883	Sterimol/B3: 5.45498
Sterimol/B4: 6.22319	Sterimol/L: 17.5506

Surface and Volume Properties
Accessible surface: 672.108	Positive charged surface: 430.798	Negative charged surface: 241.31	Volume: 356.75
Hydrophobic surface: 543.164	Hydrophilic surface: 128.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.