MMsINC Database Search


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MMsINC code: MMs02343378

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

OCC1(CC[NH+](C1)C)c1ccccc1

InChI:

InChI=1/C12H17NO/c1-13-8-7-12(9-13,10-14)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0136 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.1906	SlogP: -0.1649	Reactive groups: 0

Topological Properties
Globularity: 0.300062	Sterimol/B1: 2.50269	Sterimol/B2: 3.73031	Sterimol/B3: 3.73826
Sterimol/B4: 5.70884	Sterimol/L: 11.4301

Surface and Volume Properties
Accessible surface: 403.677	Positive charged surface: 311.126	Negative charged surface: 92.5514	Volume: 211.375
Hydrophobic surface: 326.469	Hydrophilic surface: 77.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02343377
NCID-ZINC01717958