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MMsINC code: MMs01444982

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C18H18N2O6/c1-11-5-4-6-14(12(11)2)19-17(21)10-26-18(22)13-7-8-16(25-3)15(9-13)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.169 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.23804	SlogP: 3.01574	Reactive groups: 0

Topological Properties
Globularity: 0.012884	Sterimol/B1: 2.33784	Sterimol/B2: 3.36999	Sterimol/B3: 4.56852
Sterimol/B4: 5.10733	Sterimol/L: 19.4144

Surface and Volume Properties
Accessible surface: 617.792	Positive charged surface: 360.184	Negative charged surface: 257.608	Volume: 324.125
Hydrophobic surface: 461.5	Hydrophilic surface: 156.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.