MMsINC Database Search


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MMsINC code: MMs01722906

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

o1c(ccc1\C=C\1/CCc2c(cc(cc2C)C)C/1=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H19NO4/c1-14-11-15(2)20-9-5-17(23(25)21(20)12-14)13-19-8-10-22(28-19)16-3-6-18(7-4-16)24(26)27/h3-4,6-8,10-13H,5,9H2,1-2H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.157 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -8.23716	SlogP: 5.68411	Reactive groups: 1

Topological Properties
Globularity: 0.0778972	Sterimol/B1: 2.2162	Sterimol/B2: 2.38182	Sterimol/B3: 5.22887
Sterimol/B4: 9.37858	Sterimol/L: 17.2739

Surface and Volume Properties
Accessible surface: 632.05	Positive charged surface: 335.903	Negative charged surface: 296.147	Volume: 350.5
Hydrophobic surface: 534.299	Hydrophilic surface: 97.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.