MMsINC Database Search


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

MMsINC code: MMs02742104

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

Oc1cc(O)cc(O)c1C(=O)C(CC)C

InChI:

InChI=1/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8813 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.53006	SlogP: 2.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0773892	Sterimol/B1: 2.36104	Sterimol/B2: 3.62844	Sterimol/B3: 4.42212
Sterimol/B4: 4.71775	Sterimol/L: 13.1275

Surface and Volume Properties
Accessible surface: 410.087	Positive charged surface: 257.359	Negative charged surface: 152.729	Volume: 200.25
Hydrophobic surface: 221.792	Hydrophilic surface: 188.295

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.