MMsINC Database Search


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MMsINC code: MMs00778112

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(CCOc1cc(OC)ccc1)c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C16H17NO5/c1-12-6-7-16(15(10-12)17(18)19)22-9-8-21-14-5-3-4-13(11-14)20-2/h3-7,10-11H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1317 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -4.59451	SlogP: 3.36962	Reactive groups: 0

Topological Properties
Globularity: 0.0401997	Sterimol/B1: 2.41622	Sterimol/B2: 4.25936	Sterimol/B3: 4.25936
Sterimol/B4: 4.61485	Sterimol/L: 17.769

Surface and Volume Properties
Accessible surface: 561.367	Positive charged surface: 343.866	Negative charged surface: 217.502	Volume: 285.625
Hydrophobic surface: 471.923	Hydrophilic surface: 89.444

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.