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ASINEX-ZINC04299013

MMsINC code: MMs00323454

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(CCC[NH3+])c1ccccc1C

InChI:

InChI=1/C10H15NO/c1-9-5-2-3-6-10(9)12-8-4-7-11/h2-3,5-6H,4,7-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2818 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.46447	SlogP: 1.00582	Reactive groups: 0

Topological Properties
Globularity: 0.027506	Sterimol/B1: 2.08324	Sterimol/B2: 2.38363	Sterimol/B3: 2.38479
Sterimol/B4: 6.75519	Sterimol/L: 13.4432

Surface and Volume Properties
Accessible surface: 409.878	Positive charged surface: 312.484	Negative charged surface: 97.3938	Volume: 184
Hydrophobic surface: 327.827	Hydrophilic surface: 82.051

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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Parent related molecule:

MMs00323453
ASINEX-ZINC04299013