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MMsINC code: MMs00559146

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CC(O)=O

InChI:

InChI=1/C18H18N2O6/c1-11-14(4-3-5-16(11)20(24)25)18(23)19-15(10-17(21)22)12-6-8-13(26-2)9-7-12/h3-9,15H,10H2,1-2H3,(H,19,23)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.559 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.17775	SlogP: 2.95312	Reactive groups: 0

Topological Properties
Globularity: 0.184891	Sterimol/B1: 1.969	Sterimol/B2: 4.76334	Sterimol/B3: 6.83254
Sterimol/B4: 8.00721	Sterimol/L: 15.501

Surface and Volume Properties
Accessible surface: 590.182	Positive charged surface: 339.397	Negative charged surface: 250.786	Volume: 322.375
Hydrophobic surface: 403.955	Hydrophilic surface: 186.227

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

MMs00559147
CHEMBLOCK-ZINC04580625