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MMsINC code: MMs00492633

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)Nc1cc([N+](=O)[O-])cc(OC)c1)c1ccccc1C

InChI:

InChI=1/C16H16N2O5/c1-11-5-3-4-6-15(11)23-10-16(19)17-12-7-13(18(20)21)9-14(8-12)22-2/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.113 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.43277	SlogP: 2.92932	Reactive groups: 0

Topological Properties
Globularity: 0.0209642	Sterimol/B1: 2.2731	Sterimol/B2: 3.06751	Sterimol/B3: 3.66803
Sterimol/B4: 6.48302	Sterimol/L: 18.0048

Surface and Volume Properties
Accessible surface: 567.047	Positive charged surface: 328.326	Negative charged surface: 238.721	Volume: 285.375
Hydrophobic surface: 428.43	Hydrophilic surface: 138.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.