MMsINC Database Search


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MMsINC code: MMs01240145

Type: Neutral
Formula: C₂₃H₁₆N₂O₄

SMILES:

O(C(c1ccccc1)c1nccc2c1cccc2)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C23H16N2O4/c26-23(18-10-6-11-19(15-18)25(27)28)29-22(17-8-2-1-3-9-17)21-20-12-5-4-7-16(20)13-14-24-21/h1-15,22H/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.282 kcal/mol

Physical Properties
Molecular Weight: 384.391 g/mol	logS: -6.8653	SlogP: 5.1849	Reactive groups: 0

Topological Properties
Globularity: 0.198088	Sterimol/B1: 2.54975	Sterimol/B2: 4.78618	Sterimol/B3: 5.07201
Sterimol/B4: 8.85799	Sterimol/L: 16.7061

Surface and Volume Properties
Accessible surface: 640.039	Positive charged surface: 308.497	Negative charged surface: 321.982	Volume: 354.875
Hydrophobic surface: 528.702	Hydrophilic surface: 111.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.