MMsINC Database Search


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

MMsINC code: MMs03926465

Type: Neutral
Formula: C₁₁H₁₈O₃

SMILES:

OC1C2C(CCC(=O)C2C)C(O)CC1

InChI:

InChI=1/C11H18O3/c1-6-8(12)3-2-7-9(13)4-5-10(14)11(6)7/h6-7,9-11,13-14H,2-5H2,1H3/t6-,7+,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0344 kcal/mol

Physical Properties
Molecular Weight: 198.262 g/mol	logS: -0.53807	SlogP: 0.7334	Reactive groups: 0

Topological Properties
Globularity: 0.240708	Sterimol/B1: 2.19367	Sterimol/B2: 2.41381	Sterimol/B3: 4.17802
Sterimol/B4: 5.8888	Sterimol/L: 10.2701

Surface and Volume Properties
Accessible surface: 370.736	Positive charged surface: 275.406	Negative charged surface: 95.3301	Volume: 194.5
Hydrophobic surface: 246.298	Hydrophilic surface: 124.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.