MMsINC Database Search


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MMsINC code: MMs00375623

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C21H18N2O5/c24-21(22-17-6-8-18(9-7-17)23(25)26)15-28-20-12-10-19(11-13-20)27-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.171 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -6.0402	SlogP: 4.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0179901	Sterimol/B1: 3.49566	Sterimol/B2: 3.60276	Sterimol/B3: 3.79552
Sterimol/B4: 4.73864	Sterimol/L: 24.04

Surface and Volume Properties
Accessible surface: 675.627	Positive charged surface: 345.416	Negative charged surface: 330.21	Volume: 348.625
Hydrophobic surface: 526.482	Hydrophilic surface: 149.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.