MMsINC Database Search


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MMsINC code: MMs02123233

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

OCC1C[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C11H15NO/c13-9-11-7-12(8-11)6-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3423 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -1.25457	SlogP: -0.04	Reactive groups: 0

Topological Properties
Globularity: 0.098955	Sterimol/B1: 2.62494	Sterimol/B2: 3.32771	Sterimol/B3: 3.72785
Sterimol/B4: 4.5678	Sterimol/L: 12.6776

Surface and Volume Properties
Accessible surface: 406.122	Positive charged surface: 225.757	Negative charged surface: 99.8883	Volume: 193.875
Hydrophobic surface: 330.482	Hydrophilic surface: 75.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02123232
KEYORGANICS-ZINC04105427