MMsINC Database Search


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MMsINC code: MMs00261685

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCCOC

InChI:

InChI=1/C13H19NO4/c1-16-9-5-8-14-13(15)12-10(17-2)6-4-7-11(12)18-3/h4,6-7H,5,8-9H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7401 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -1.97618	SlogP: 1.4701	Reactive groups: 0

Topological Properties
Globularity: 0.0441382	Sterimol/B1: 2.35446	Sterimol/B2: 4.42892	Sterimol/B3: 5.93804
Sterimol/B4: 5.93858	Sterimol/L: 15.73

Surface and Volume Properties
Accessible surface: 523.028	Positive charged surface: 431.24	Negative charged surface: 91.7886	Volume: 252.75
Hydrophobic surface: 462.546	Hydrophilic surface: 60.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.