MMsINC Database Search


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MMsINC code: MMs00200554

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C22H17NO5/c1-2-20(24)15-8-11-18(12-9-15)28-21-13-10-17(14-19(21)23(26)27)22(25)16-6-4-3-5-7-16/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.321 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.54467	SlogP: 5.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0460539	Sterimol/B1: 2.7538	Sterimol/B2: 3.84556	Sterimol/B3: 4.16206
Sterimol/B4: 9.23225	Sterimol/L: 17.5678

Surface and Volume Properties
Accessible surface: 638.891	Positive charged surface: 324.082	Negative charged surface: 314.808	Volume: 346.25
Hydrophobic surface: 472.604	Hydrophilic surface: 166.287

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.