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MMsINC code: MMs01245571

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1c2c(cc(cc2)C)/C(=N\CCCCCC(O)=O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C23H25NO4/c1-16-7-12-21-19(14-16)20(24-13-5-3-4-6-23(25)26)15-22(28-21)17-8-10-18(27-2)11-9-17/h7-12,14-15H,3-6,13H2,1-2H3,(H,25,26)/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0465 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.65063	SlogP: 4.87122	Reactive groups: 0

Topological Properties
Globularity: 0.039346	Sterimol/B1: 2.04372	Sterimol/B2: 3.53864	Sterimol/B3: 3.76824
Sterimol/B4: 14.6325	Sterimol/L: 17.7607

Surface and Volume Properties
Accessible surface: 694.971	Positive charged surface: 470.224	Negative charged surface: 224.747	Volume: 377
Hydrophobic surface: 576.526	Hydrophilic surface: 118.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01245572
ENAMINE-ZINC01912049