MMsINC Database Search


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MMsINC code: MMs02241874

Type: Ionized
Formula: C₁₄H₁₈NO₂+

SMILES:

O(C(=O)C)C1C[NH+](CC=C1c1ccccc1)C

InChI:

InChI=1/C14H17NO2/c1-11(16)17-14-10-15(2)9-8-13(14)12-6-4-3-5-7-12/h3-8,14H,9-10H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3259 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -2.31172	SlogP: 0.53	Reactive groups: 0

Topological Properties
Globularity: 0.135784	Sterimol/B1: 2.49342	Sterimol/B2: 2.58969	Sterimol/B3: 4.42786
Sterimol/B4: 8.07965	Sterimol/L: 13.126

Surface and Volume Properties
Accessible surface: 473.481	Positive charged surface: 332.454	Negative charged surface: 141.026	Volume: 243.75
Hydrophobic surface: 386.887	Hydrophilic surface: 86.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02241873
NCID-ZINC01585515