MMsINC Database Search


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MMsINC code: MMs00480179

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(C)(C)C)C(=O)Nc1ccc(cc1)C(O)C

InChI:

InChI=1/C13H19NO3/c1-9(15)10-5-7-11(8-6-10)14-12(16)17-13(2,3)4/h5-9,15H,1-4H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5644 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.74365	SlogP: 3.1824	Reactive groups: 0

Topological Properties
Globularity: 0.056667	Sterimol/B1: 2.30616	Sterimol/B2: 3.10314	Sterimol/B3: 4.26806
Sterimol/B4: 4.68808	Sterimol/L: 15.649

Surface and Volume Properties
Accessible surface: 487.656	Positive charged surface: 327.236	Negative charged surface: 160.42	Volume: 242.75
Hydrophobic surface: 322.969	Hydrophilic surface: 164.687

Pharmacophoric Properties
Hydrogen bond donors: 2	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.