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MMsINC code: MMs00001346

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-3-10-5-7-11(8-6-10)12(14)9-13(15)16-4-2/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5541 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.65624	SlogP: 2.29747	Reactive groups: 1

Topological Properties
Globularity: 0.0686389	Sterimol/B1: 2.22083	Sterimol/B2: 3.07289	Sterimol/B3: 4.26542
Sterimol/B4: 5.976	Sterimol/L: 16.3524

Surface and Volume Properties
Accessible surface: 484.187	Positive charged surface: 333.497	Negative charged surface: 150.69	Volume: 237.625
Hydrophobic surface: 363.092	Hydrophilic surface: 121.095

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

MMs00001347
ACDBLOCKS-ZINC03678293