MMsINC Database Search


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

MMsINC code: MMs02382827

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

Oc1c2c(CCCC2=O)c(O)cc1

InChI:

InChI=1/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h4-5,11,13H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3473 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.23345	SlogP: 1.61677	Reactive groups: 0

Topological Properties
Globularity: 0.071684	Sterimol/B1: 2.76196	Sterimol/B2: 3.00324	Sterimol/B3: 3.75955
Sterimol/B4: 5.27507	Sterimol/L: 9.84267

Surface and Volume Properties
Accessible surface: 349.702	Positive charged surface: 227.303	Negative charged surface: 122.399	Volume: 165
Hydrophobic surface: 228.929	Hydrophilic surface: 120.773

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.