MMsINC Database Search


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MMsINC code: MMs02746815

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CC)C

InChI:

InChI=1/C13H19NO2/c1-4-10(3)14-13(15)11-8-6-7-9-12(11)16-5-2/h6-10H,4-5H2,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8343 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.76479	SlogP: 2.6136	Reactive groups: 0

Topological Properties
Globularity: 0.101238	Sterimol/B1: 2.12714	Sterimol/B2: 4.87132	Sterimol/B3: 5.42749
Sterimol/B4: 5.48304	Sterimol/L: 12.8171

Surface and Volume Properties
Accessible surface: 479.202	Positive charged surface: 328.108	Negative charged surface: 151.094	Volume: 235.375
Hydrophobic surface: 387.646	Hydrophilic surface: 91.556

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.