MMsINC Database Search


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MMsINC code: MMs02396783

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

O1c2c(cccc2)C(=O)/C(=C\c2ccccc2[N+](=O)[O-])/C1c1ccccc1

InChI:

InChI=1/C22H15NO4/c24-21-17-11-5-7-13-20(17)27-22(15-8-2-1-3-9-15)18(21)14-16-10-4-6-12-19(16)23(25)26/h1-14,22H/b18-14-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.58 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -6.73045	SlogP: 5.0903	Reactive groups: 1

Topological Properties
Globularity: 0.122522	Sterimol/B1: 2.4512	Sterimol/B2: 3.58864	Sterimol/B3: 5.01439
Sterimol/B4: 9.47108	Sterimol/L: 14.2468

Surface and Volume Properties
Accessible surface: 562.867	Positive charged surface: 256.91	Negative charged surface: 305.957	Volume: 325.375
Hydrophobic surface: 447.103	Hydrophilic surface: 115.764

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.