MMsINC Database Search


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MMsINC code: MMs02329342

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

OC1c2c(CCCC1[NH3+])cccc2

InChI:

InChI=1/C11H15NO/c12-10-7-3-5-8-4-1-2-6-9(8)11(10)13/h1-2,4,6,10-11,13H,3,5,7,12H2/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.328 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -1.72373	SlogP: 0.76227	Reactive groups: 0

Topological Properties
Globularity: 0.128407	Sterimol/B1: 2.60147	Sterimol/B2: 3.50013	Sterimol/B3: 4.10818
Sterimol/B4: 4.65954	Sterimol/L: 10.8096

Surface and Volume Properties
Accessible surface: 377.444	Positive charged surface: 275.291	Negative charged surface: 102.153	Volume: 189
Hydrophobic surface: 283.355	Hydrophilic surface: 94.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02329341
NCID-ZINC01699140