MMsINC Database Search


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MMsINC code: MMs00528264

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O1CCOc2cc(NC(=O)c3ccc(OC)cc3)c(cc12)C(=O)c1ccccc1

InChI:

InChI=1/C23H19NO5/c1-27-17-9-7-16(8-10-17)23(26)24-19-14-21-20(28-11-12-29-21)13-18(19)22(25)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.274 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.72766	SlogP: 3.9497	Reactive groups: 0

Topological Properties
Globularity: 0.0917799	Sterimol/B1: 3.38548	Sterimol/B2: 3.53299	Sterimol/B3: 5.37524
Sterimol/B4: 8.01122	Sterimol/L: 18.2131

Surface and Volume Properties
Accessible surface: 644.019	Positive charged surface: 415.723	Negative charged surface: 228.297	Volume: 362.625
Hydrophobic surface: 558.013	Hydrophilic surface: 86.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.