MMsINC Database Search


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

MMsINC code: MMs01730418

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O1CCN(CC1)CC(O)COCc1ccccc1

InChI:

InChI=1/C14H21NO3/c16-14(10-15-6-8-17-9-7-15)12-18-11-13-4-2-1-3-5-13/h1-5,14,16H,6-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1474 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -1.48791	SlogP: 1.1627	Reactive groups: 0

Topological Properties
Globularity: 0.0628769	Sterimol/B1: 2.85471	Sterimol/B2: 3.50911	Sterimol/B3: 4.2373
Sterimol/B4: 4.37976	Sterimol/L: 16.6633

Surface and Volume Properties
Accessible surface: 528.762	Positive charged surface: 397.373	Negative charged surface: 131.389	Volume: 258.625
Hydrophobic surface: 460.63	Hydrophilic surface: 68.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs01730419
IBS-ZINC00127535