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MMsINC code: MMs00488140

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)CC(N)c1ccc(cc1)C)CC

InChI:

InChI=1/C12H17NO2/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7,11H,3,8,13H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.694 kcal/mol

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

Topological Properties
Globularity: 0.0726041	Sterimol/B1: 2.49819	Sterimol/B2: 2.56026	Sterimol/B3: 4.26706
Sterimol/B4: 4.88886	Sterimol/L: 15.8691

Surface and Volume Properties
Accessible surface: 456.127	Positive charged surface: 309.12	Negative charged surface: 147.007	Volume: 220.375
Hydrophobic surface: 351.132	Hydrophilic surface: 104.995

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

MMs00488141
CHEMBLOCK-ZINC00043553