MMsINC Database Search


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

MMsINC code: MMs00696550

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(O)cc(O)c2

InChI:

InChI=1/C12H10O4/c13-6-4-9(14)11-7-2-1-3-8(7)12(15)16-10(11)5-6/h4-5,13-14H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.083 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.80763	SlogP: 1.9543	Reactive groups: 0

Topological Properties
Globularity: 0.0347045	Sterimol/B1: 2.72987	Sterimol/B2: 2.73902	Sterimol/B3: 3.07461
Sterimol/B4: 6.19814	Sterimol/L: 11.9116

Surface and Volume Properties
Accessible surface: 391.908	Positive charged surface: 246.767	Negative charged surface: 145.141	Volume: 191.25
Hydrophobic surface: 242.579	Hydrophilic surface: 149.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.