MMsINC Database Search


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MMsINC code: MMs00112190

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NC(CC)c1ccccc1)C

InChI:

InChI=1/C11H15NO/c1-3-11(12-9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,12,13)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4129 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.06735	SlogP: 2.3693	Reactive groups: 0

Topological Properties
Globularity: 0.147724	Sterimol/B1: 2.23145	Sterimol/B2: 2.67191	Sterimol/B3: 3.84881
Sterimol/B4: 6.19449	Sterimol/L: 11.9842

Surface and Volume Properties
Accessible surface: 397.122	Positive charged surface: 246.374	Negative charged surface: 150.747	Volume: 190.5
Hydrophobic surface: 343.33	Hydrophilic surface: 53.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.