MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00399745

Type: Tautomer
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)=136.31 kcal/mol

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

Topological Properties
Globularity: 0.00830864	Sterimol/B1: 2.55854	Sterimol/B2: 3.21215	Sterimol/B3: 3.50367
Sterimol/B4: 6.08108	Sterimol/L: 19.6066

Surface and Volume Properties
Accessible surface: 597.685	Positive charged surface: 351.371	Negative charged surface: 246.314	Volume: 314.5
Hydrophobic surface: 474.572	Hydrophilic surface: 123.113

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

search links for this molecule:

Parent related molecule:

MMs00399744
ASINEX-ZINC04903102