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MMsINC code: MMs02547076

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C(C)(C)C)C(=O)n1cccc1-c1ccccc1CC(O)=O

InChI:

InChI=1/C17H19NO4/c1-17(2,3)22-16(21)18-10-6-9-14(18)13-8-5-4-7-12(13)11-15(19)20/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.825 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.59392	SlogP: 3.56537	Reactive groups: 0

Topological Properties
Globularity: 0.243075	Sterimol/B1: 3.14547	Sterimol/B2: 4.65786	Sterimol/B3: 5.56431
Sterimol/B4: 6.03751	Sterimol/L: 12.7589

Surface and Volume Properties
Accessible surface: 530.693	Positive charged surface: 330.494	Negative charged surface: 200.2	Volume: 290.875
Hydrophobic surface: 378.541	Hydrophilic surface: 152.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02547077
OAKWOOD-ZINC02581094