MMsINC Database Search


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

MMsINC code: MMs03243782

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)CC(CC)c1ccccc1)CC

InChI:

InChI=1/C13H18O2/c1-3-11(10-13(14)15-4-2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1875 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.06765	SlogP: 3.1334	Reactive groups: 1

Topological Properties
Globularity: 0.148718	Sterimol/B1: 2.69551	Sterimol/B2: 3.23333	Sterimol/B3: 4.25434
Sterimol/B4: 7.3488	Sterimol/L: 12.881

Surface and Volume Properties
Accessible surface: 455.57	Positive charged surface: 315.926	Negative charged surface: 139.644	Volume: 224.25
Hydrophobic surface: 383.959	Hydrophilic surface: 71.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.