MMsINC Database Search


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MMsINC code: MMs00645228

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(c1cc(ccc1)C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H16N2O4/c1-14-3-2-4-19(13-14)26-18-11-7-16(8-12-18)21-20(23)15-5-9-17(10-6-15)22(24)25/h2-13H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.752 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -6.40173	SlogP: 4.94782	Reactive groups: 0

Topological Properties
Globularity: 0.0433901	Sterimol/B1: 3.29869	Sterimol/B2: 3.75666	Sterimol/B3: 4.06452
Sterimol/B4: 4.35624	Sterimol/L: 20.6291

Surface and Volume Properties
Accessible surface: 608.339	Positive charged surface: 299.861	Negative charged surface: 308.478	Volume: 321.625
Hydrophobic surface: 486.225	Hydrophilic surface: 122.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.