MMsINC Database Search


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

MMsINC code: MMs02268226

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

Oc1c2c(C(=O)CCC2(C)C)c(O)cc1

InChI:

InChI=1/C12H14O3/c1-12(2)6-5-8(14)10-7(13)3-4-9(15)11(10)12/h3-4,13,15H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4811 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.26389	SlogP: 2.3519	Reactive groups: 0

Topological Properties
Globularity: 0.190309	Sterimol/B1: 2.38806	Sterimol/B2: 3.27381	Sterimol/B3: 4.48936
Sterimol/B4: 6.01194	Sterimol/L: 9.95531

Surface and Volume Properties
Accessible surface: 378.048	Positive charged surface: 242.141	Negative charged surface: 135.907	Volume: 196.875
Hydrophobic surface: 239.355	Hydrophilic surface: 138.693

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.