MMsINC Database Search


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MMsINC code: MMs03805099

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OC1(CCCC1)C(N)c1ccccc1

InChI:

InChI=1/C12H17NO/c13-11(10-6-2-1-3-7-10)12(14)8-4-5-9-12/h1-3,6-7,11,14H,4-5,8-9,13H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6249 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.80318	SlogP: 2.087	Reactive groups: 0

Topological Properties
Globularity: 0.169476	Sterimol/B1: 3.20946	Sterimol/B2: 3.38832	Sterimol/B3: 3.57332
Sterimol/B4: 4.74928	Sterimol/L: 12.1521

Surface and Volume Properties
Accessible surface: 399.84	Positive charged surface: 268.32	Negative charged surface: 131.52	Volume: 205.375
Hydrophobic surface: 327.875	Hydrophilic surface: 71.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.