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MMsINC code: MMs01115564

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

o1cccc1\C=C(\NC(=O)c1ccc(OCC(C)C)cc1)/C(O)=O

InChI:

InChI=1/C18H19NO5/c1-12(2)11-24-14-7-5-13(6-8-14)17(20)19-16(18(21)22)10-15-4-3-9-23-15/h3-10,12H,11H2,1-2H3,(H,19,20)(H,21,22)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6938 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.39882	SlogP: 3.1699	Reactive groups: 0

Topological Properties
Globularity: 0.0563384	Sterimol/B1: 2.47568	Sterimol/B2: 4.85401	Sterimol/B3: 5.1488
Sterimol/B4: 6.29135	Sterimol/L: 16.6352

Surface and Volume Properties
Accessible surface: 603.336	Positive charged surface: 355.197	Negative charged surface: 248.139	Volume: 312.625
Hydrophobic surface: 438.504	Hydrophilic surface: 164.832

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01115565
CHEMSTAR-ZINC04526230