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MMsINC code: MMs00724821

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

OC(=O)CC(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C17H16N2O5/c20-16(18-14-7-4-8-15(11-14)19(23)24)9-13(10-17(21)22)12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,18,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.929 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.84081	SlogP: 3.1819	Reactive groups: 0

Topological Properties
Globularity: 0.148451	Sterimol/B1: 2.55287	Sterimol/B2: 4.17683	Sterimol/B3: 4.57115
Sterimol/B4: 9.04901	Sterimol/L: 15.5112

Surface and Volume Properties
Accessible surface: 568.12	Positive charged surface: 296.994	Negative charged surface: 271.126	Volume: 298.375
Hydrophobic surface: 367.656	Hydrophilic surface: 200.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00724822
CHEMBRIDGE-ZINC02842219