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MMsINC code: MMs01725373

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O1CC[NH+](C)C(C)C1c1ccccc1

InChI:

InChI=1/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1086 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.85063	SlogP: 0.7566	Reactive groups: 0

Topological Properties
Globularity: 0.170596	Sterimol/B1: 2.17806	Sterimol/B2: 3.48353	Sterimol/B3: 3.96079
Sterimol/B4: 6.6292	Sterimol/L: 12.5868

Surface and Volume Properties
Accessible surface: 413.664	Positive charged surface: 311.829	Negative charged surface: 101.835	Volume: 213.5
Hydrophobic surface: 354.786	Hydrophilic surface: 58.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01725372
FDA-ZINC00897308