MMsINC Database Search


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MMsINC code: MMs00745291

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CCCCOc1ccc(OCC)cc1)c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C19H23NO5/c1-3-23-16-7-9-17(10-8-16)24-12-4-5-13-25-19-11-6-15(2)14-18(19)20(21)22/h6-11,14H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6857 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -5.32526	SlogP: 4.53992	Reactive groups: 0

Topological Properties
Globularity: 0.00655403	Sterimol/B1: 2.37569	Sterimol/B2: 2.51343	Sterimol/B3: 4.36573
Sterimol/B4: 5.98571	Sterimol/L: 22.4

Surface and Volume Properties
Accessible surface: 665.16	Positive charged surface: 409.826	Negative charged surface: 255.334	Volume: 337.5
Hydrophobic surface: 551.876	Hydrophilic surface: 113.284

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.