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MMsINC code: MMs00559109

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])c(cc1)C)CC(O)=O

InChI:

InChI=1/C18H18N2O6/c1-11-3-4-13(9-16(11)20(24)25)18(23)19-15(10-17(21)22)12-5-7-14(26-2)8-6-12/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)=86.4425 kcal/mol

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

Topological Properties
Globularity: 0.120002	Sterimol/B1: 2.90274	Sterimol/B2: 4.26515	Sterimol/B3: 5.38407
Sterimol/B4: 8.34479	Sterimol/L: 15.7298

Surface and Volume Properties
Accessible surface: 602.568	Positive charged surface: 337.156	Negative charged surface: 265.412	Volume: 320.375
Hydrophobic surface: 406.376	Hydrophilic surface: 196.192

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

MMs00559110
CHEMBLOCK-ZINC04580579