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MMsINC code: MMs00497905

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

OC(=O)CC(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H16N2O5/c20-16(9-12-5-2-1-3-6-12)18-15(11-17(21)22)13-7-4-8-14(10-13)19(23)24/h1-8,10,15H,9,11H2,(H,18,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8106 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.02837	SlogP: 2.56497	Reactive groups: 0

Topological Properties
Globularity: 0.144214	Sterimol/B1: 3.95016	Sterimol/B2: 4.56656	Sterimol/B3: 4.9202
Sterimol/B4: 8.1717	Sterimol/L: 13.8273

Surface and Volume Properties
Accessible surface: 566.859	Positive charged surface: 296.484	Negative charged surface: 270.375	Volume: 298.375
Hydrophobic surface: 370.015	Hydrophilic surface: 196.844

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

MMs00497906
CHEMBLOCK-ZINC00104062