MMsINC Database Search


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MMsINC code: MMs00050399

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O1C(C1C(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17NO5/c24-20(22-21(28-22)16-9-5-2-6-10-16)18-13-17(23(25)26)11-12-19(18)27-14-15-7-3-1-4-8-15/h1-13,21-22H,14H2/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.331 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.35768	SlogP: 4.8585	Reactive groups: 1

Topological Properties
Globularity: 0.198027	Sterimol/B1: 4.52209	Sterimol/B2: 4.84488	Sterimol/B3: 4.92691
Sterimol/B4: 6.86522	Sterimol/L: 14.8075

Surface and Volume Properties
Accessible surface: 612.612	Positive charged surface: 312.038	Negative charged surface: 300.574	Volume: 347.875
Hydrophobic surface: 489.217	Hydrophilic surface: 123.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.