MMsINC Database Search


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

MMsINC code: MMs02283492

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1C(OCC1CO)(CC)c1ccccc1

InChI:

InChI=1/C12H16O3/c1-2-12(10-6-4-3-5-7-10)14-9-11(8-13)15-12/h3-7,11,13H,2,8-9H2,1H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0607 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.17496	SlogP: 1.9686	Reactive groups: 0

Topological Properties
Globularity: 0.200585	Sterimol/B1: 2.36219	Sterimol/B2: 2.97078	Sterimol/B3: 4.20459
Sterimol/B4: 6.95287	Sterimol/L: 11.8534

Surface and Volume Properties
Accessible surface: 425.142	Positive charged surface: 300.696	Negative charged surface: 124.445	Volume: 211.25
Hydrophobic surface: 346.633	Hydrophilic surface: 78.509

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.