MMsINC Database Search


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MMsINC code: MMs01490112

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccccc1NC(=O)C(OC(=O)c1cc([N+](=O)[O-])c(cc1)C)C

InChI:

InChI=1/C18H18N2O6/c1-11-8-9-13(10-15(11)20(23)24)18(22)26-12(2)17(21)19-14-6-4-5-7-16(14)25-3/h4-10,12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.98 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.09133	SlogP: 3.09582	Reactive groups: 0

Topological Properties
Globularity: 0.0419168	Sterimol/B1: 3.1461	Sterimol/B2: 3.7012	Sterimol/B3: 4.80748
Sterimol/B4: 5.78348	Sterimol/L: 18.1857

Surface and Volume Properties
Accessible surface: 623.658	Positive charged surface: 355.058	Negative charged surface: 268.601	Volume: 324.125
Hydrophobic surface: 462.145	Hydrophilic surface: 161.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.