MMsINC Database Search


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MMsINC code: MMs00767338

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1cc(OC)ccc1C(=O)\C=C\c1ccc(cc
1)C

InChI:

InChI=1/C24H19NO6/c1-16-6-8-17(9-7-16)10-13-22(26)21-12-11-20(30-2)15-23(21)31-24(27)18-4-3-5-19(14-18)25(28)29/h3-15H,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.88 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -7.3921	SlogP: 5.02712	Reactive groups: 1

Topological Properties
Globularity: 0.0531653	Sterimol/B1: 4.47268	Sterimol/B2: 4.47283	Sterimol/B3: 5.20945
Sterimol/B4: 10.4937	Sterimol/L: 17.7859

Surface and Volume Properties
Accessible surface: 708.896	Positive charged surface: 369.651	Negative charged surface: 339.245	Volume: 385.5
Hydrophobic surface: 572.559	Hydrophilic surface: 136.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.