MMsINC Database Search


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MMsINC code: MMs00714585

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(C(=O)NC(COC)C)C)c1ccccc1

InChI:

InChI=1/C13H19NO3/c1-10(9-16-3)14-13(15)11(2)17-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4717 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.40489	SlogP: 1.605	Reactive groups: 0

Topological Properties
Globularity: 0.0674532	Sterimol/B1: 2.12861	Sterimol/B2: 2.30142	Sterimol/B3: 5.05797
Sterimol/B4: 5.58315	Sterimol/L: 15.7462

Surface and Volume Properties
Accessible surface: 496.6	Positive charged surface: 350.647	Negative charged surface: 145.954	Volume: 245
Hydrophobic surface: 414.684	Hydrophilic surface: 81.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.