MMsINC Database Search


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MMsINC code: MMs02425422

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C21H15NO4/c23-21(17-9-5-2-6-10-17)20(15-16-7-3-1-4-8-16)26-19-13-11-18(12-14-19)22(24)25/h1-15H/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.188 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -6.57248	SlogP: 4.8976	Reactive groups: 1

Topological Properties
Globularity: 0.139664	Sterimol/B1: 3.71413	Sterimol/B2: 4.18683	Sterimol/B3: 4.64245
Sterimol/B4: 5.96198	Sterimol/L: 15.8194

Surface and Volume Properties
Accessible surface: 573.364	Positive charged surface: 284.619	Negative charged surface: 288.745	Volume: 321.25
Hydrophobic surface: 482.939	Hydrophilic surface: 90.425

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.