MMsINC Database Search


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MMsINC code: MMs02225244

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O1N(CCO)C(CCC1)c1ccccc1

InChI:

InChI=1/C12H17NO2/c14-9-8-13-12(7-4-10-15-13)11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4364 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.62379	SlogP: 1.8429	Reactive groups: 1

Topological Properties
Globularity: 0.179507	Sterimol/B1: 3.31828	Sterimol/B2: 3.86274	Sterimol/B3: 4.82234
Sterimol/B4: 5.09128	Sterimol/L: 11.7829

Surface and Volume Properties
Accessible surface: 429.835	Positive charged surface: 323.632	Negative charged surface: 106.203	Volume: 214.125
Hydrophobic surface: 384.952	Hydrophilic surface: 44.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.