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MMsINC code: MMs02337513

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)C(C(N)C)c1ccccc1)CC

InChI:

InChI=1/C12H17NO2/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-9,11H,3,13H2,1-2H3/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2401 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.04842	SlogP: 1.6805	Reactive groups: 0

Topological Properties
Globularity: 0.127846	Sterimol/B1: 2.8027	Sterimol/B2: 3.45679	Sterimol/B3: 3.86006
Sterimol/B4: 5.56826	Sterimol/L: 13.2726

Surface and Volume Properties
Accessible surface: 437.295	Positive charged surface: 290.483	Negative charged surface: 146.812	Volume: 219.375
Hydrophobic surface: 325.151	Hydrophilic surface: 112.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02337514
NCID-ZINC01710342