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MMsINC code: MMs00869703

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)CCC(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C15H21NO3/c1-15(2,3)16(13(17)9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.78 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.16633	SlogP: 2.9449	Reactive groups: 0

Topological Properties
Globularity: 0.152269	Sterimol/B1: 2.41573	Sterimol/B2: 3.70176	Sterimol/B3: 3.80885
Sterimol/B4: 7.84906	Sterimol/L: 13.6166

Surface and Volume Properties
Accessible surface: 483.817	Positive charged surface: 298.606	Negative charged surface: 185.211	Volume: 265.125
Hydrophobic surface: 314.453	Hydrophilic surface: 169.364

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

MMs00869704
CHEMDIV-ZINC02023265