MMsINC Database Search


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MMsINC code: MMs01557132

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1cc(ccc1)CC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.832 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.59279	SlogP: 2.96127	Reactive groups: 0

Topological Properties
Globularity: 0.0136065	Sterimol/B1: 2.93327	Sterimol/B2: 3.35129	Sterimol/B3: 4.26638
Sterimol/B4: 5.03357	Sterimol/L: 20.6264

Surface and Volume Properties
Accessible surface: 634.393	Positive charged surface: 380.301	Negative charged surface: 254.093	Volume: 324.625
Hydrophobic surface: 446.958	Hydrophilic surface: 187.435

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.