MMsINC Database Search


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MMsINC code: MMs02676585

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-4-12(15)14(3)10(2)13(16)11-8-6-5-7-9-11/h5-10,13,16H,4H2,1-3H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6156 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.75882	SlogP: 2.0724	Reactive groups: 0

Topological Properties
Globularity: 0.0806502	Sterimol/B1: 2.93948	Sterimol/B2: 3.34819	Sterimol/B3: 3.861
Sterimol/B4: 5.41676	Sterimol/L: 14.4918

Surface and Volume Properties
Accessible surface: 454.212	Positive charged surface: 296.094	Negative charged surface: 158.118	Volume: 234.375
Hydrophobic surface: 359.282	Hydrophilic surface: 94.93

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: no related molecules available.