MMsINC Database Search


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

MMsINC code: MMs03913044

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

Oc1cc(O)cc(C(C(O)C)C)c1C

InChI:

InChI=1/C11H16O3/c1-6(8(3)12)10-4-9(13)5-11(14)7(10)2/h4-6,8,12-14H,1-3H3/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5544 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.18292	SlogP: 1.89052	Reactive groups: 0

Topological Properties
Globularity: 0.313239	Sterimol/B1: 2.0471	Sterimol/B2: 3.69664	Sterimol/B3: 4.64065
Sterimol/B4: 7.14117	Sterimol/L: 10.7885

Surface and Volume Properties
Accessible surface: 400.521	Positive charged surface: 268.848	Negative charged surface: 131.673	Volume: 199.375
Hydrophobic surface: 221.064	Hydrophilic surface: 179.457

Pharmacophoric Properties
Hydrogen bond donors: 3	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.