MMsINC Database Search


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

MMsINC code: MMs01792727

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C1=C(C)C

InChI:

InChI=1/C11H10O3/c1-6(2)11-10(13)8-4-3-7(12)5-9(8)14-11/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.943 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.44295	SlogP: 2.2612	Reactive groups: 1

Topological Properties
Globularity: 0.0179017	Sterimol/B1: 2.04757	Sterimol/B2: 2.5888	Sterimol/B3: 3.06172
Sterimol/B4: 4.85451	Sterimol/L: 12.1637

Surface and Volume Properties
Accessible surface: 389.931	Positive charged surface: 238.309	Negative charged surface: 151.622	Volume: 180.125
Hydrophobic surface: 299.8	Hydrophilic surface: 90.131

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.