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MMsINC code: MMs02134957

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(CC(O)CNCc1ccc(OC)cc1)c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C18H22N2O5/c1-13-3-8-18(17(9-13)20(22)23)25-12-15(21)11-19-10-14-4-6-16(24-2)7-5-14/h3-9,15,19,21H,10-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.77 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -4.08209	SlogP: 2.70772	Reactive groups: 0

Topological Properties
Globularity: 0.0300354	Sterimol/B1: 3.12409	Sterimol/B2: 3.30234	Sterimol/B3: 4.20241
Sterimol/B4: 6.09716	Sterimol/L: 21.5599

Surface and Volume Properties
Accessible surface: 642.973	Positive charged surface: 408.046	Negative charged surface: 234.926	Volume: 329.25
Hydrophobic surface: 500.08	Hydrophilic surface: 142.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02134958
MAYBRIDGE-ZINC00119359