MMsINC Database Search


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

MMsINC code: MMs02307165

Type: Ionized
Formula: C₁₅H₂₂NO₃+

SMILES:

OC1(CC[NH+](CC1)C)C(C(OC)=O)c1ccccc1

InChI:

InChI=1/C15H21NO3/c1-16-10-8-15(18,9-11-16)13(14(17)19-2)12-6-4-3-5-7-12/h3-7,13,18H,8-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8868 kcal/mol

Physical Properties
Molecular Weight: 264.345 g/mol	logS: -1.92598	SlogP: -0.0172	Reactive groups: 0

Topological Properties
Globularity: 0.137725	Sterimol/B1: 3.77221	Sterimol/B2: 3.78169	Sterimol/B3: 4.47138
Sterimol/B4: 6.37788	Sterimol/L: 12.8469

Surface and Volume Properties
Accessible surface: 502.18	Positive charged surface: 395.946	Negative charged surface: 106.234	Volume: 270
Hydrophobic surface: 420.777	Hydrophilic surface: 81.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02307164
NCID-ZINC01671188