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MMsINC code: MMs01445079

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C18H18N2O6/c1-12(13-6-4-3-5-7-13)19-17(21)11-26-18(22)14-8-9-16(25-2)15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4097 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.8749	SlogP: 2.7331	Reactive groups: 0

Topological Properties
Globularity: 0.0289123	Sterimol/B1: 2.12696	Sterimol/B2: 2.64437	Sterimol/B3: 5.35602
Sterimol/B4: 6.53505	Sterimol/L: 19.8155

Surface and Volume Properties
Accessible surface: 627.623	Positive charged surface: 358.694	Negative charged surface: 268.928	Volume: 326.125
Hydrophobic surface: 450.207	Hydrophilic surface: 177.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.