MMsINC Database Search


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

MMsINC code: MMs02252665

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C(=O)c1ccccc1O)C1CCCCC1

InChI:

InChI=1/C13H16O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1233 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.8758	SlogP: 2.8817	Reactive groups: 0

Topological Properties
Globularity: 0.0641001	Sterimol/B1: 2.47287	Sterimol/B2: 2.7717	Sterimol/B3: 3.70668
Sterimol/B4: 5.75126	Sterimol/L: 14.2871

Surface and Volume Properties
Accessible surface: 446.942	Positive charged surface: 304.562	Negative charged surface: 142.38	Volume: 220.875
Hydrophobic surface: 380.416	Hydrophilic surface: 66.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.