MMsINC Database Search


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MMsINC code: MMs00483893

Type: Ionized
Formula: C₁₁H₁₇N₂O₂+

SMILES:

O(Cc1ccccc1)C(C([NH3+])C(=O)N)C

InChI:

InChI=1/C11H16N2O2/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H2,13,14)/p+1/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1875 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -1.77382	SlogP: -0.0461	Reactive groups: 0

Topological Properties
Globularity: 0.165729	Sterimol/B1: 2.0186	Sterimol/B2: 3.07308	Sterimol/B3: 4.29683
Sterimol/B4: 6.39162	Sterimol/L: 12.1054

Surface and Volume Properties
Accessible surface: 446.125	Positive charged surface: 303.455	Negative charged surface: 142.67	Volume: 215.25
Hydrophobic surface: 272.537	Hydrophilic surface: 173.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00483892
BACHEM-ZINC02560775