MMsINC Database Search


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MMsINC code: MMs02264350

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

OC(C([NH3+])CC)c1ccccc1

InChI:

InChI=1/C10H15NO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-10,12H,2,11H2,1H3/p+1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8272 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.35185	SlogP: 0.836	Reactive groups: 0

Topological Properties
Globularity: 0.165221	Sterimol/B1: 2.56061	Sterimol/B2: 3.40303	Sterimol/B3: 3.43458
Sterimol/B4: 3.96136	Sterimol/L: 12.5713

Surface and Volume Properties
Accessible surface: 388.279	Positive charged surface: 271.959	Negative charged surface: 116.32	Volume: 183.5
Hydrophobic surface: 282.353	Hydrophilic surface: 105.926

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

search links for this molecule:

Parent related molecule:

MMs02264349
NCID-ZINC01614512