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MMsINC code: MMs03420435

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(CCN(C)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C13H19NO2/c1-11(15)16-13(9-10-14(2)3)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7578 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.87363	SlogP: 2.338	Reactive groups: 0

Topological Properties
Globularity: 0.168096	Sterimol/B1: 2.25073	Sterimol/B2: 3.53846	Sterimol/B3: 3.90257
Sterimol/B4: 7.74373	Sterimol/L: 13.322

Surface and Volume Properties
Accessible surface: 482.05	Positive charged surface: 346.814	Negative charged surface: 135.236	Volume: 237.625
Hydrophobic surface: 446.606	Hydrophilic surface: 35.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03420436
PUBCHEM-ZINC05857383