MMsINC Database Search


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

MMsINC code: MMs03385367

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

o1cc(cc1C)C(OC(=O)C)CCC

InChI:

InChI=1/C11H16O3/c1-4-5-11(14-9(3)12)10-6-8(2)13-7-10/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5753 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -2.73021	SlogP: 3.08782	Reactive groups: 0

Topological Properties
Globularity: 0.102945	Sterimol/B1: 2.33656	Sterimol/B2: 3.4419	Sterimol/B3: 3.49994
Sterimol/B4: 7.7756	Sterimol/L: 12.3339

Surface and Volume Properties
Accessible surface: 434.989	Positive charged surface: 273.347	Negative charged surface: 161.642	Volume: 204.125
Hydrophobic surface: 371.39	Hydrophilic surface: 63.599

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.