MMsINC Database Search


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MMsINC code: MMs00328434

Type: Ionized
Formula: C₁₃H₁₈NO₃+

SMILES:

O1CC[NH+](CC1)CCOc1ccccc1C=O

InChI:

InChI=1/C13H17NO3/c15-11-12-3-1-2-4-13(12)17-10-7-14-5-8-16-9-6-14/h1-4,11H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0666 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -1.60635	SlogP: -0.207	Reactive groups: 1

Topological Properties
Globularity: 0.118137	Sterimol/B1: 3.59826	Sterimol/B2: 3.79873	Sterimol/B3: 4.22108
Sterimol/B4: 5.1761	Sterimol/L: 13.7016

Surface and Volume Properties
Accessible surface: 471.448	Positive charged surface: 355.48	Negative charged surface: 115.968	Volume: 240.125
Hydrophobic surface: 376.99	Hydrophilic surface: 94.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00328433
ASINEX-ZINC04383829