MMsINC Database Search


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MMsINC code: MMs00199191

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)c1cc(C)c(cc1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H19NO5/c1-14-4-5-18(12-15(14)2)23(26)19-8-11-22(21(13-19)24(27)28)29-20-9-6-17(7-10-20)16(3)25/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.784 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -7.29074	SlogP: 5.43754	Reactive groups: 0

Topological Properties
Globularity: 0.0342457	Sterimol/B1: 2.71912	Sterimol/B2: 4.17479	Sterimol/B3: 4.41814
Sterimol/B4: 5.54081	Sterimol/L: 20.1672

Surface and Volume Properties
Accessible surface: 652.191	Positive charged surface: 328.58	Negative charged surface: 323.611	Volume: 364
Hydrophobic surface: 500.257	Hydrophilic surface: 151.934

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.