MMsINC Database Search


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MMsINC code: MMs01998076

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(CC(O)C[NH+]1CCCC1)c1ccccc1C

InChI:

InChI=1/C14H21NO2/c1-12-6-2-3-7-14(12)17-11-13(16)10-15-8-4-5-9-15/h2-3,6-7,13,16H,4-5,8-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0544 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -1.81907	SlogP: 0.41342	Reactive groups: 0

Topological Properties
Globularity: 0.0426084	Sterimol/B1: 2.10347	Sterimol/B2: 2.96834	Sterimol/B3: 3.6056
Sterimol/B4: 6.64628	Sterimol/L: 16.1356

Surface and Volume Properties
Accessible surface: 502.077	Positive charged surface: 379.693	Negative charged surface: 122.384	Volume: 254.75
Hydrophobic surface: 450.713	Hydrophilic surface: 51.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01998075
IFLAB-ZINC02710197