MMsINC Database Search


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MMsINC code: MMs00801795

Type: Ionized
Formula: C₁₄H₂₂NO₃+

SMILES:

O1CC[NH+](CC1)CCOc1cc(OCC)ccc1

InChI:

InChI=1/C14H21NO3/c1-2-17-13-4-3-5-14(12-13)18-11-8-15-6-9-16-10-7-15/h3-5,12H,2,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6363 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -1.97783	SlogP: 0.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0699457	Sterimol/B1: 2.23421	Sterimol/B2: 3.55325	Sterimol/B3: 4.27175
Sterimol/B4: 7.11408	Sterimol/L: 15.4265

Surface and Volume Properties
Accessible surface: 532.329	Positive charged surface: 426.492	Negative charged surface: 105.838	Volume: 262.875
Hydrophobic surface: 469.072	Hydrophilic surface: 63.257

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

search links for this molecule:

Parent related molecule:

MMs00801794
CHEMBRIDGE-ZINC04845396