MMsINC Database Search


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

MMsINC code: MMs02366762

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

o1c2c(cc(O)cc2)c(C(=O)CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4495 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.29569	SlogP: 3.03952	Reactive groups: 0

Topological Properties
Globularity: 0.0549752	Sterimol/B1: 2.51029	Sterimol/B2: 2.6505	Sterimol/B3: 3.50042
Sterimol/B4: 6.80085	Sterimol/L: 11.9856

Surface and Volume Properties
Accessible surface: 420.384	Positive charged surface: 243.458	Negative charged surface: 171.65	Volume: 199.75
Hydrophobic surface: 308.614	Hydrophilic surface: 111.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.