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MMsINC code: MMs03292439

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(CC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N2O6/c1-2-26-15-8-6-12(7-9-15)18(23)19-16(11-17(21)22)13-4-3-5-14(10-13)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)=73.5935 kcal/mol

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

Topological Properties
Globularity: 0.0866617	Sterimol/B1: 3.7024	Sterimol/B2: 4.08096	Sterimol/B3: 4.77539
Sterimol/B4: 7.35798	Sterimol/L: 18.1454

Surface and Volume Properties
Accessible surface: 611.255	Positive charged surface: 331.406	Negative charged surface: 279.849	Volume: 323.625
Hydrophobic surface: 385.995	Hydrophilic surface: 225.26

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

MMs03292440
PUBCHEM-ZINC05511834