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MMsINC code: MMs00560817

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(O)=O

InChI:

InChI=1/C18H18N2O7/c1-26-15-7-6-11(9-16(15)27-2)14(10-17(21)22)19-18(23)12-4-3-5-13(8-12)20(24)25/h3-9,14H,10H2,1-2H3,(H,19,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9324 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.06766	SlogP: 2.6533	Reactive groups: 0

Topological Properties
Globularity: 0.108181	Sterimol/B1: 2.07662	Sterimol/B2: 4.19604	Sterimol/B3: 4.70105
Sterimol/B4: 8.8803	Sterimol/L: 16.9133

Surface and Volume Properties
Accessible surface: 617.09	Positive charged surface: 369.662	Negative charged surface: 247.428	Volume: 328.375
Hydrophobic surface: 404.959	Hydrophilic surface: 212.131

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00560818
CHEMBLOCK-ZINC04601112