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MMsINC code: MMs01698499

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)=144.618 kcal/mol

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

Topological Properties
Globularity: 0.0165743	Sterimol/B1: 3.01936	Sterimol/B2: 3.20376	Sterimol/B3: 3.72737
Sterimol/B4: 6.7809	Sterimol/L: 22.2565

Surface and Volume Properties
Accessible surface: 670.564	Positive charged surface: 443.96	Negative charged surface: 226.604	Volume: 375.625
Hydrophobic surface: 540.776	Hydrophilic surface: 129.788

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

MMs01698500
ENAMINE-ZINC06788948