MMsINC Database Search


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MMsINC code: MMs02675175

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CC(C)C)C

InChI:

InChI=1/C14H19NO3/c1-10(2)9-12(14(17)18-3)15-13(16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1972 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.4986	SlogP: 2.0041	Reactive groups: 0

Topological Properties
Globularity: 0.109365	Sterimol/B1: 2.40948	Sterimol/B2: 2.48058	Sterimol/B3: 4.67738
Sterimol/B4: 8.06783	Sterimol/L: 14.4116

Surface and Volume Properties
Accessible surface: 496.52	Positive charged surface: 332.6	Negative charged surface: 163.92	Volume: 251.75
Hydrophobic surface: 403.879	Hydrophilic surface: 92.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.