MMsINC Database Search


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MMsINC code: MMs02671959

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC(C(C)(C)C)C

InChI:

InChI=1/C14H19NO3/c1-9(14(2,3)4)15-12(16)10-7-5-6-8-11(10)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3137 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.76014	SlogP: 2.5492	Reactive groups: 0

Topological Properties
Globularity: 0.135773	Sterimol/B1: 2.31213	Sterimol/B2: 3.88025	Sterimol/B3: 5.65489
Sterimol/B4: 5.93901	Sterimol/L: 13.242

Surface and Volume Properties
Accessible surface: 471.7	Positive charged surface: 287.669	Negative charged surface: 184.031	Volume: 248.5
Hydrophobic surface: 304.552	Hydrophilic surface: 167.148

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

MMs02671960
PUBCHEM-ZINC00391518