MMsINC Database Search


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

MMsINC code: MMs02690418

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1CCCC(OCc2ccccc2)C1O

InChI:

InChI=1/C12H16O3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2622 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.87429	SlogP: 1.967	Reactive groups: 0

Topological Properties
Globularity: 0.0639943	Sterimol/B1: 2.52129	Sterimol/B2: 3.58998	Sterimol/B3: 3.80397
Sterimol/B4: 4.46831	Sterimol/L: 14.06

Surface and Volume Properties
Accessible surface: 439.397	Positive charged surface: 304.236	Negative charged surface: 135.161	Volume: 210.875
Hydrophobic surface: 375.809	Hydrophilic surface: 63.588

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.