MMsINC Database Search


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MMsINC code: MMs02671694

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)C(CC)c1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C14H19NO3/c1-4-13(14(17)18-5-2)11-6-8-12(9-7-11)15-10(3)16/h6-9,13H,4-5H2,1-3H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3597 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.08173	SlogP: 2.7017	Reactive groups: 0

Topological Properties
Globularity: 0.0683884	Sterimol/B1: 2.31183	Sterimol/B2: 3.71595	Sterimol/B3: 3.81134
Sterimol/B4: 6.28603	Sterimol/L: 16.0275

Surface and Volume Properties
Accessible surface: 508.501	Positive charged surface: 344.978	Negative charged surface: 163.523	Volume: 253.875
Hydrophobic surface: 388.577	Hydrophilic surface: 119.924

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.