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MMsINC code: MMs00000761

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)CC(N)c1cc(ccc1)C)CC

InChI:

InChI=1/C12H17NO2/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3415 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.14102	SlogP: 2.04352	Reactive groups: 1

Topological Properties
Globularity: 0.0693185	Sterimol/B1: 2.20788	Sterimol/B2: 3.56008	Sterimol/B3: 4.38528
Sterimol/B4: 4.62546	Sterimol/L: 14.8054

Surface and Volume Properties
Accessible surface: 455.999	Positive charged surface: 301.432	Negative charged surface: 154.567	Volume: 218.75
Hydrophobic surface: 357.009	Hydrophilic surface: 98.99

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

MMs00000762
ACDBLOCKS-ZINC02553904