MMsINC Database Search


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

MMsINC code: MMs01529053

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

o1c2c(cc1C(=O)C)cccc2OCC

InChI:

InChI=1/C12H12O3/c1-3-14-10-6-4-5-9-7-11(8(2)13)15-12(9)10/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1332 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.67299	SlogP: 3.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0204473	Sterimol/B1: 2.01183	Sterimol/B2: 2.37821	Sterimol/B3: 2.37986
Sterimol/B4: 7.48028	Sterimol/L: 12.8009

Surface and Volume Properties
Accessible surface: 426.759	Positive charged surface: 262.406	Negative charged surface: 158.668	Volume: 197.75
Hydrophobic surface: 349.635	Hydrophilic surface: 77.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.