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MMsINC code: MMs01401748

Type: Neutral
Formula: C₁₈H₁₈N₂O₈

SMILES:

O(C)c1cc(C(OCC(=O)Nc2cc(OC)ccc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H18N2O8/c1-25-12-6-4-5-11(7-12)19-17(21)10-28-18(22)13-8-15(26-2)16(27-3)9-14(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)=137.238 kcal/mol

Physical Properties
Molecular Weight: 390.348 g/mol	logS: -4.70441	SlogP: 2.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0357445	Sterimol/B1: 2.79515	Sterimol/B2: 4.74282	Sterimol/B3: 5.32822
Sterimol/B4: 6.10189	Sterimol/L: 20.9639

Surface and Volume Properties
Accessible surface: 656.522	Positive charged surface: 444.028	Negative charged surface: 212.493	Volume: 337.375
Hydrophobic surface: 485.749	Hydrophilic surface: 170.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.