MMsINC Database Search


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MMsINC code: MMs02995538

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-4-18-14(17)12(10(2)3)15-13(16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6586 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.99714	SlogP: 2.0041	Reactive groups: 0

Topological Properties
Globularity: 0.0522425	Sterimol/B1: 2.6196	Sterimol/B2: 2.86159	Sterimol/B3: 3.60942
Sterimol/B4: 6.05647	Sterimol/L: 15.6215

Surface and Volume Properties
Accessible surface: 499.445	Positive charged surface: 312.845	Negative charged surface: 186.601	Volume: 251.5
Hydrophobic surface: 385.832	Hydrophilic surface: 113.613

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.