MMsINC Database Search


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

MMsINC code: MMs02864600

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

O(CC(O)c1ccccc1)CCCCC

InChI:

InChI=1/C13H20O2/c1-2-3-7-10-15-11-13(14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,2-3,7,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.495 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.85796	SlogP: 3.0223	Reactive groups: 0

Topological Properties
Globularity: 0.0457057	Sterimol/B1: 2.3074	Sterimol/B2: 3.59265	Sterimol/B3: 3.69991
Sterimol/B4: 4.24082	Sterimol/L: 17.1481

Surface and Volume Properties
Accessible surface: 482.908	Positive charged surface: 342.06	Negative charged surface: 140.849	Volume: 232.125
Hydrophobic surface: 413.407	Hydrophilic surface: 69.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.