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NCID-ZINC01686780

MMsINC code: MMs02319615

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

OCC[NH+](Cc1ccccc1C)C

InChI:

InChI=1/C11H17NO/c1-10-5-3-4-6-11(10)9-12(2)7-8-13/h3-6,13H,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4744 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.50332	SlogP: 0.26842	Reactive groups: 0

Topological Properties
Globularity: 0.12665	Sterimol/B1: 2.43772	Sterimol/B2: 3.1145	Sterimol/B3: 3.47125
Sterimol/B4: 6.41098	Sterimol/L: 12.1339

Surface and Volume Properties
Accessible surface: 397.974	Positive charged surface: 305.948	Negative charged surface: 92.0263	Volume: 205.625
Hydrophobic surface: 331.809	Hydrophilic surface: 66.165

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:

MMs02319614
NCID-ZINC01686780