MMsINC Database Search


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MMsINC code: MMs02697692

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1277 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.63984	SlogP: 1.9871	Reactive groups: 0

Topological Properties
Globularity: 0.0578729	Sterimol/B1: 2.38847	Sterimol/B2: 3.30355	Sterimol/B3: 4.48992
Sterimol/B4: 5.30192	Sterimol/L: 16.6229

Surface and Volume Properties
Accessible surface: 500.596	Positive charged surface: 344.075	Negative charged surface: 156.521	Volume: 242.375
Hydrophobic surface: 388.423	Hydrophilic surface: 112.173

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.