MMsINC Database Search


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MMsINC code: MMs02359765

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

Oc1cc(ccc1)C(=O)C[NH2+]C(C)C

InChI:

InChI=1/C11H15NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,12-13H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0697 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.72481	SlogP: 0.5467	Reactive groups: 0

Topological Properties
Globularity: 0.0288719	Sterimol/B1: 2.54666	Sterimol/B2: 2.78827	Sterimol/B3: 3.37234
Sterimol/B4: 5.01492	Sterimol/L: 14.154

Surface and Volume Properties
Accessible surface: 432.37	Positive charged surface: 282.269	Negative charged surface: 150.101	Volume: 206
Hydrophobic surface: 293.075	Hydrophilic surface: 139.295

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02359764
NCID-ZINC01742371