MMsINC Database Search


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MMsINC code: MMs00632447

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(CC(=O)c1cc(CC)c(O)cc1O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H15NO6/c1-2-10-7-11(14(19)8-13(10)18)15(20)9-23-16-6-4-3-5-12(16)17(21)22/h3-8,18-19H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.489 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.27653	SlogP: 2.83007	Reactive groups: 0

Topological Properties
Globularity: 0.0192666	Sterimol/B1: 2.19299	Sterimol/B2: 2.51039	Sterimol/B3: 3.53229
Sterimol/B4: 7.68627	Sterimol/L: 15.4514

Surface and Volume Properties
Accessible surface: 539.466	Positive charged surface: 294.737	Negative charged surface: 244.729	Volume: 278.75
Hydrophobic surface: 335.154	Hydrophilic surface: 204.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.