MMsINC Database Search


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MMsINC code: MMs01389650

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C(C)C)CC

InChI:

InChI=1/C13H19NO3/c1-6-17-13(16)10-8(4)11(14-9(10)5)12(15)7(2)3/h7,14H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1152 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.87963	SlogP: 2.64694	Reactive groups: 0

Topological Properties
Globularity: 0.0750593	Sterimol/B1: 2.52283	Sterimol/B2: 3.54427	Sterimol/B3: 4.71604
Sterimol/B4: 5.55188	Sterimol/L: 15.0444

Surface and Volume Properties
Accessible surface: 497.699	Positive charged surface: 322.622	Negative charged surface: 175.078	Volume: 244
Hydrophobic surface: 359.433	Hydrophilic surface: 138.266

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