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NCID-ZINC01676419

MMsINC code: MMs02311618

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

OCC[NH+](CCc1ccccc1)C

InChI:

InChI=1/C11H17NO/c1-12(9-10-13)8-7-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7427 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.09087	SlogP: -0.26393	Reactive groups: 0

Topological Properties
Globularity: 0.0869757	Sterimol/B1: 2.08773	Sterimol/B2: 2.71134	Sterimol/B3: 3.81442
Sterimol/B4: 5.93955	Sterimol/L: 12.5137

Surface and Volume Properties
Accessible surface: 423.233	Positive charged surface: 322.997	Negative charged surface: 100.236	Volume: 204.875
Hydrophobic surface: 350.15	Hydrophilic surface: 73.083

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

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Parent related molecule:

MMs02311617
NCID-ZINC01676419