MMsINC Database Search


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MMsINC code: MMs02854160

Type: Ionized
Formula: C₁₈H₂₀NO₃+

SMILES:

Oc1cc(ccc1O)C(=O)C[NH2+]C1CCc2c(C1)cccc2

InChI:

InChI=1/C18H19NO3/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15/h1-4,6,8,10,15,19-21H,5,7,9,11H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6939 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -2.92345	SlogP: 1.40134	Reactive groups: 0

Topological Properties
Globularity: 0.0221532	Sterimol/B1: 3.01304	Sterimol/B2: 3.15219	Sterimol/B3: 3.46603
Sterimol/B4: 5.72281	Sterimol/L: 17.8589

Surface and Volume Properties
Accessible surface: 552.294	Positive charged surface: 352.025	Negative charged surface: 200.27	Volume: 295.75
Hydrophobic surface: 412.986	Hydrophilic surface: 139.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02854159
PUBCHEM-ZINC02018527