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MMsINC code: MMs00559451

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CC(O)=O

InChI:

InChI=1/C18H18N2O6/c1-2-26-15-9-5-12(6-10-15)16(11-17(21)22)19-18(23)13-3-7-14(8-4-13)20(24)25/h3-10,16H,2,11H2,1H3,(H,19,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4714 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.34449	SlogP: 3.0348	Reactive groups: 0

Topological Properties
Globularity: 0.0512964	Sterimol/B1: 2.7758	Sterimol/B2: 3.41869	Sterimol/B3: 3.66227
Sterimol/B4: 9.26945	Sterimol/L: 18.3241

Surface and Volume Properties
Accessible surface: 606.139	Positive charged surface: 321.899	Negative charged surface: 284.24	Volume: 321.75
Hydrophobic surface: 380.63	Hydrophilic surface: 225.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00559452
CHEMBLOCK-ZINC04581082