MMsINC Database Search


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MMsINC code: MMs00714584

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4323 kcal/mol

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

Topological Properties
Globularity: 0.0650394	Sterimol/B1: 2.22076	Sterimol/B2: 3.19793	Sterimol/B3: 3.83943
Sterimol/B4: 5.93675	Sterimol/L: 15.6612

Surface and Volume Properties
Accessible surface: 502.004	Positive charged surface: 350.344	Negative charged surface: 151.66	Volume: 247.375
Hydrophobic surface: 419.93	Hydrophilic surface: 82.074

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.