MMsINC Database Search


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MMsINC code: MMs03211173

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CCc1ncccc1)CCC

InChI:

InChI=1/C10H15NO/c1-2-8-12-9-6-10-5-3-4-7-11-10/h3-5,7H,2,6,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8321 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -0.98631	SlogP: 2.05067	Reactive groups: 0

Topological Properties
Globularity: 0.0402652	Sterimol/B1: 2.57087	Sterimol/B2: 3.66739	Sterimol/B3: 3.67269
Sterimol/B4: 4.01908	Sterimol/L: 14.621

Surface and Volume Properties
Accessible surface: 415.659	Positive charged surface: 310.568	Negative charged surface: 105.092	Volume: 183.875
Hydrophobic surface: 379.809	Hydrophilic surface: 35.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.