MMsINC Database Search


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MMsINC code: MMs01767931

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O1C=C(C(=O)c2c1cc(OCc1ccc([N+](=O)[O-])cc1)cc2)c1ccccc1

InChI:

InChI=1/C22H15NO5/c24-22-19-11-10-18(27-13-15-6-8-17(9-7-15)23(25)26)12-21(19)28-14-20(22)16-4-2-1-3-5-16/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.744 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -6.86779	SlogP: 5.0564	Reactive groups: 1

Topological Properties
Globularity: 0.0274158	Sterimol/B1: 3.53252	Sterimol/B2: 3.56732	Sterimol/B3: 3.71801
Sterimol/B4: 3.78914	Sterimol/L: 21.8945

Surface and Volume Properties
Accessible surface: 630.304	Positive charged surface: 295.846	Negative charged surface: 334.458	Volume: 339.5
Hydrophobic surface: 510.135	Hydrophilic surface: 120.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.