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MMsINC code: MMs02334637

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OC(C(N)CCCC)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9,13H2,1H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1797 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -2.40668	SlogP: 2.333	Reactive groups: 0

Topological Properties
Globularity: 0.0838147	Sterimol/B1: 2.16624	Sterimol/B2: 3.63728	Sterimol/B3: 3.7017
Sterimol/B4: 4.61591	Sterimol/L: 14.7787

Surface and Volume Properties
Accessible surface: 435.909	Positive charged surface: 296.89	Negative charged surface: 139.019	Volume: 214.875
Hydrophobic surface: 344.206	Hydrophilic surface: 91.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02334638
NCID-ZINC01706270