MMsINC Database Search


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MMsINC code: MMs00828647

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O(C)c1ccc(cc1COc1ccc([N+](=O)[O-])cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C23H19NO5/c1-28-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-29-21-11-9-20(10-12-21)24(26)27/h2-15H,16H2,1H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.565 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -6.6224	SlogP: 5.3449	Reactive groups: 1

Topological Properties
Globularity: 0.00249857	Sterimol/B1: 2.21607	Sterimol/B2: 2.37707	Sterimol/B3: 2.37786
Sterimol/B4: 10.0622	Sterimol/L: 21.9565

Surface and Volume Properties
Accessible surface: 685.537	Positive charged surface: 351.997	Negative charged surface: 333.54	Volume: 369.375
Hydrophobic surface: 560.68	Hydrophilic surface: 124.857

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.