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MMsINC code: MMs00810176

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O(C)c1ccc(cc1COc1cc(C)c([N+](=O)[O-])cc1)\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C24H21NO6/c1-16-13-19(9-10-21(16)25(28)29)31-15-18-14-17(8-12-24(18)30-2)7-11-23(27)20-5-3-4-6-22(20)26/h3-14,26H,15H2,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.789 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -6.42092	SlogP: 5.35892	Reactive groups: 1

Topological Properties
Globularity: 0.00437454	Sterimol/B1: 2.08498	Sterimol/B2: 2.4788	Sterimol/B3: 2.50877
Sterimol/B4: 10.9808	Sterimol/L: 21.94

Surface and Volume Properties
Accessible surface: 711.024	Positive charged surface: 395.085	Negative charged surface: 315.94	Volume: 391.25
Hydrophobic surface: 558.803	Hydrophilic surface: 152.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.