MMsINC Database Search


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MMsINC code: MMs00024002

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

O(Cc1ccccc1)C1CCCCC1[NH3+]

InChI:

InChI=1/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3576 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -2.12397	SlogP: 2.0227	Reactive groups: 0

Topological Properties
Globularity: 0.109192	Sterimol/B1: 3.5184	Sterimol/B2: 4.02727	Sterimol/B3: 4.0653
Sterimol/B4: 4.12625	Sterimol/L: 14.1819

Surface and Volume Properties
Accessible surface: 456.908	Positive charged surface: 344.928	Negative charged surface: 111.98	Volume: 227.875
Hydrophobic surface: 393.118	Hydrophilic surface: 63.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00024001
ALFAAESAR-ZINC02572635