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MMsINC code: MMs03958059

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)CC(CC(=O)Nc1ccc(cc1)C)(C)C

InChI:

InChI=1/C14H19NO3/c1-10-4-6-11(7-5-10)15-12(16)8-14(2,3)9-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0684 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.05278	SlogP: 2.82452	Reactive groups: 0

Topological Properties
Globularity: 0.0487598	Sterimol/B1: 2.76901	Sterimol/B2: 3.30337	Sterimol/B3: 3.55997
Sterimol/B4: 5.01581	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 489.932	Positive charged surface: 312.82	Negative charged surface: 177.112	Volume: 248.875
Hydrophobic surface: 345.772	Hydrophilic surface: 144.16

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03958060
VITASM-ZINC04699877