MMsINC Database Search


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MMsINC code: MMs02877566

Type: Neutral
Formula: C₁₀H₁₆NO+

SMILES:

O(CC[n+]1ccc(cc1C)C)C

InChI:

InChI=1/C10H16NO/c1-9-4-5-11(6-7-12-3)10(2)8-9/h4-5,8H,6-7H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2322 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -0.92631	SlogP: 1.50374	Reactive groups: 0

Topological Properties
Globularity: 0.0876461	Sterimol/B1: 2.5602	Sterimol/B2: 3.5731	Sterimol/B3: 3.89414
Sterimol/B4: 4.62136	Sterimol/L: 13.1837

Surface and Volume Properties
Accessible surface: 398.652	Positive charged surface: 312.106	Negative charged surface: 86.5453	Volume: 185.625
Hydrophobic surface: 361.674	Hydrophilic surface: 36.978

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