MMsINC Database Search


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MMsINC code: MMs01444987

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C18H18N2O6/c1-11-4-6-14(8-12(11)2)19-17(21)10-26-18(22)13-5-7-16(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)=118.839 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.55149	SlogP: 3.01574	Reactive groups: 0

Topological Properties
Globularity: 0.0147878	Sterimol/B1: 2.66544	Sterimol/B2: 2.70999	Sterimol/B3: 3.55495
Sterimol/B4: 6.49845	Sterimol/L: 19.4362

Surface and Volume Properties
Accessible surface: 627.271	Positive charged surface: 368.713	Negative charged surface: 258.558	Volume: 324
Hydrophobic surface: 462.757	Hydrophilic surface: 164.514

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.