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MMsINC code: MMs00011027

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0561 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.16309	SlogP: 2.6785	Reactive groups: 0

Topological Properties
Globularity: 0.0725109	Sterimol/B1: 2.53357	Sterimol/B2: 2.54101	Sterimol/B3: 4.51436
Sterimol/B4: 7.43666	Sterimol/L: 15.1932

Surface and Volume Properties
Accessible surface: 531.707	Positive charged surface: 330.021	Negative charged surface: 201.686	Volume: 263.25
Hydrophobic surface: 349.654	Hydrophilic surface: 182.053

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00011028
ACROSORGANICS-ZINC01689959