MMsINC Database Search


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MMsINC code: MMs02377843

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C13H19NO3/c1-4-10(3)17-13(15)14-11-6-8-12(9-7-11)16-5-2/h6-10H,4-5H2,1-3H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.229 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.89757	SlogP: 3.4323	Reactive groups: 0

Topological Properties
Globularity: 0.0636785	Sterimol/B1: 2.11466	Sterimol/B2: 2.41249	Sterimol/B3: 5.37484
Sterimol/B4: 5.96235	Sterimol/L: 15.8898

Surface and Volume Properties
Accessible surface: 509.628	Positive charged surface: 349.323	Negative charged surface: 160.305	Volume: 243.75
Hydrophobic surface: 386.769	Hydrophilic surface: 122.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.