MMsINC Database Search


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MMsINC code: MMs03217253

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1cc(N2CCCC2)ccc1

InChI:

InChI=1/C10H13NO/c12-10-5-3-4-9(8-10)11-6-1-2-7-11/h3-5,8,12H,1-2,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1393 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.50272	SlogP: 1.9924	Reactive groups: 0

Topological Properties
Globularity: 0.0660868	Sterimol/B1: 2.4843	Sterimol/B2: 2.90386	Sterimol/B3: 2.9969
Sterimol/B4: 5.21447	Sterimol/L: 10.7785

Surface and Volume Properties
Accessible surface: 366.958	Positive charged surface: 255.951	Negative charged surface: 111.007	Volume: 169.375
Hydrophobic surface: 298.111	Hydrophilic surface: 68.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.