MMsINC Database Search


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MMsINC code: MMs00620460

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C13H19NO3/c1-4-10(2)14-13(15)9-17-12-7-5-11(16-3)6-8-12/h5-8,10H,4,9H2,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8396 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.5144	SlogP: 1.9887	Reactive groups: 0

Topological Properties
Globularity: 0.0480455	Sterimol/B1: 2.3394	Sterimol/B2: 2.36369	Sterimol/B3: 4.93516
Sterimol/B4: 5.8586	Sterimol/L: 16.4781

Surface and Volume Properties
Accessible surface: 500.64	Positive charged surface: 352.821	Negative charged surface: 147.818	Volume: 245.25
Hydrophobic surface: 400.835	Hydrophilic surface: 99.805

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