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MMsINC code: MMs03312627

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1ccccc1\C=N\c1ccc(cc1C)C(O)=O

InChI:

InChI=1/C23H19NO5/c1-15-12-18(23(27)28)10-11-20(15)24-13-19-4-2-3-5-21(19)29-14-16-6-8-17(9-7-16)22(25)26/h2-13H,14H2,1H3,(H,25,26)(H,27,28)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.092 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.22717	SlogP: 4.98742	Reactive groups: 0

Topological Properties
Globularity: 0.123889	Sterimol/B1: 2.3609	Sterimol/B2: 5.72095	Sterimol/B3: 5.84939
Sterimol/B4: 7.81176	Sterimol/L: 15.7783

Surface and Volume Properties
Accessible surface: 652.13	Positive charged surface: 380.117	Negative charged surface: 272.012	Volume: 367.25
Hydrophobic surface: 443.816	Hydrophilic surface: 208.314

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03312628
PUBCHEM-ZINC05577960