MMsINC Database Search


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MMsINC code: MMs02985663

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

OC(C(NC(=O)c1ccccc1)CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O5/c19-10-14(17-16(21)12-4-2-1-3-5-12)15(20)11-6-8-13(9-7-11)18(22)23/h1-9,14-15,19-20H,10H2,(H,17,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.76 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.68406	SlogP: 1.5146	Reactive groups: 0

Topological Properties
Globularity: 0.168121	Sterimol/B1: 3.3838	Sterimol/B2: 4.17348	Sterimol/B3: 4.33552
Sterimol/B4: 7.90471	Sterimol/L: 13.1692

Surface and Volume Properties
Accessible surface: 534.65	Positive charged surface: 272.912	Negative charged surface: 261.738	Volume: 284
Hydrophobic surface: 355.155	Hydrophilic surface: 179.495

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.