MMsINC Database Search


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

MMsINC code: MMs03293200

Type: Neutral
Formula: C₁₁H₂₂O₃

SMILES:

O1C(OCC1CO)(CCCCC)CC

InChI:

InChI=1/C11H22O3/c1-3-5-6-7-11(4-2)13-9-10(8-12)14-11/h10,12H,3-9H2,1-2H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0657 kcal/mol

Physical Properties
Molecular Weight: 202.294 g/mol	logS: -2.4817	SlogP: 2.0807	Reactive groups: 0

Topological Properties
Globularity: 0.0908264	Sterimol/B1: 3.14641	Sterimol/B2: 3.17827	Sterimol/B3: 3.93087
Sterimol/B4: 6.1085	Sterimol/L: 13.9828

Surface and Volume Properties
Accessible surface: 455.37	Positive charged surface: 362.883	Negative charged surface: 92.4874	Volume: 220
Hydrophobic surface: 346.634	Hydrophilic surface: 108.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.