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MMsINC code: MMs00399744

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)\C=C\Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C18H18N2O5/c1-12-10-14(20(22)23)5-6-15(12)19-9-8-16(21)13-4-7-17(24-2)18(11-13)25-3/h4-11,19H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.369 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.60462	SlogP: 3.72892	Reactive groups: 1

Topological Properties
Globularity: 0.0046648	Sterimol/B1: 2.01532	Sterimol/B2: 2.38041	Sterimol/B3: 2.51207
Sterimol/B4: 7.74131	Sterimol/L: 19.5152

Surface and Volume Properties
Accessible surface: 613.379	Positive charged surface: 355.937	Negative charged surface: 257.442	Volume: 315.25
Hydrophobic surface: 471.937	Hydrophilic surface: 141.442

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

MMs00399745
ASINEX-ZINC04903102