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MMsINC code: MMs01974346

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1O)C(C[N+](=O)[O-])c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H18N2O4/c1-11-18(13-5-3-4-6-15(13)19-11)14(10-20(22)23)12-7-8-16(21)17(9-12)24-2/h3-9,14,19,21H,10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1982 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.1148	SlogP: 3.59912	Reactive groups: 1

Topological Properties
Globularity: 0.324267	Sterimol/B1: 2.35217	Sterimol/B2: 3.91634	Sterimol/B3: 5.66296
Sterimol/B4: 8.42802	Sterimol/L: 13.4952

Surface and Volume Properties
Accessible surface: 542.839	Positive charged surface: 318.728	Negative charged surface: 220.551	Volume: 300.5
Hydrophobic surface: 382.316	Hydrophilic surface: 160.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.