MMsINC Database Search


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MMsINC code: MMs00811314

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(CC[NH+](C)C)c1cc(OCC)ccc1

InChI:

InChI=1/C12H19NO2/c1-4-14-11-6-5-7-12(10-11)15-9-8-13(2)3/h5-7,10H,4,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4599 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.68635	SlogP: 0.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0522639	Sterimol/B1: 2.28269	Sterimol/B2: 3.35577	Sterimol/B3: 3.5954
Sterimol/B4: 6.8427	Sterimol/L: 15.1269

Surface and Volume Properties
Accessible surface: 481.561	Positive charged surface: 391.617	Negative charged surface: 89.9436	Volume: 233.875
Hydrophobic surface: 398.013	Hydrophilic surface: 83.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00811313
CHEMBRIDGE-ZINC04915380