MMsINC Database Search


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MMsINC code: MMs00746069

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(CCCOc1ccc(OCC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H19NO5/c1-2-21-15-8-10-17(11-9-15)23-13-3-12-22-16-6-4-14(5-7-16)18(19)20/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0144 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -4.64957	SlogP: 3.8414	Reactive groups: 0

Topological Properties
Globularity: 0.00663029	Sterimol/B1: 2.37518	Sterimol/B2: 2.37682	Sterimol/B3: 3.15506
Sterimol/B4: 6.64214	Sterimol/L: 21.0626

Surface and Volume Properties
Accessible surface: 608.46	Positive charged surface: 354.263	Negative charged surface: 254.197	Volume: 301.5
Hydrophobic surface: 484.673	Hydrophilic surface: 123.787

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.