MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02552442

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

O(C(=O)CC([NH3+])c1ccccc1C)C

InChI:

InChI=1/C11H15NO2/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2/h3-6,10H,7,12H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7235 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.78942	SlogP: 0.93662	Reactive groups: 1

Topological Properties
Globularity: 0.121762	Sterimol/B1: 2.11174	Sterimol/B2: 2.96451	Sterimol/B3: 4.00356
Sterimol/B4: 6.69026	Sterimol/L: 13.3413

Surface and Volume Properties
Accessible surface: 420.412	Positive charged surface: 304.069	Negative charged surface: 116.342	Volume: 204.375
Hydrophobic surface: 334.474	Hydrophilic surface: 85.938

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:

MMs02552441
OAKWOOD-ZINC04298875