MMsINC Database Search


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

MMsINC code: MMs00577515

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(C=C(C(OCC)=O)C1O)cccc2

InChI:

InChI=1/C12H12O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7,12,14H,2H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8388 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.48664	SlogP: 1.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0278132	Sterimol/B1: 2.50953	Sterimol/B2: 3.15028	Sterimol/B3: 3.31909
Sterimol/B4: 4.44442	Sterimol/L: 14.5958

Surface and Volume Properties
Accessible surface: 433.736	Positive charged surface: 271.659	Negative charged surface: 162.077	Volume: 205.125
Hydrophobic surface: 313.33	Hydrophilic surface: 120.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.