MMsINC Database Search


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MMsINC code: MMs02304444

Type: Ionized
Formula: C₁₄H₁₆NO₂+

SMILES:

Oc1cc(ccc1O)CC([NH3+])c1ccccc1

InChI:

InChI=1/C14H15NO2/c15-12(11-4-2-1-3-5-11)8-10-6-7-13(16)14(17)9-10/h1-7,9,12,16-17H,8,15H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8144 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -2.13088	SlogP: 1.71897	Reactive groups: 0

Topological Properties
Globularity: 0.064031	Sterimol/B1: 2.86322	Sterimol/B2: 3.85228	Sterimol/B3: 3.86281
Sterimol/B4: 4.00866	Sterimol/L: 15.0016

Surface and Volume Properties
Accessible surface: 458.974	Positive charged surface: 291.67	Negative charged surface: 167.304	Volume: 235.25
Hydrophobic surface: 320.779	Hydrophilic surface: 138.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02304443
NCID-ZINC01668347