MMsINC Database Search


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

MMsINC code: MMs02325922

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

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

InChI:

InChI=1/C13H18O3/c1-2-3-9-16-13(15)10-12(14)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6664 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.49019	SlogP: 2.5489	Reactive groups: 1

Topological Properties
Globularity: 0.047265	Sterimol/B1: 2.24078	Sterimol/B2: 3.66927	Sterimol/B3: 3.73666
Sterimol/B4: 4.26067	Sterimol/L: 17.1864

Surface and Volume Properties
Accessible surface: 487.847	Positive charged surface: 317.802	Negative charged surface: 170.045	Volume: 231.25
Hydrophobic surface: 394.097	Hydrophilic surface: 93.75

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.