MMsINC Database Search


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MMsINC code: MMs03319342

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC)C(=O)NCC(CC)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-3-11(10-14-13(15)16-4-2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4999 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.7135	SlogP: 2.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0755936	Sterimol/B1: 2.31672	Sterimol/B2: 3.24181	Sterimol/B3: 4.00525
Sterimol/B4: 6.28009	Sterimol/L: 15.7778

Surface and Volume Properties
Accessible surface: 488.878	Positive charged surface: 331.93	Negative charged surface: 156.948	Volume: 237.75
Hydrophobic surface: 382.866	Hydrophilic surface: 106.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.