MMsINC Database Search


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

MMsINC code: MMs00005581

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1c(cccc1OC)C=O

InChI:

InChI=1/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3256 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.49175	SlogP: 1.5163	Reactive groups: 1

Topological Properties
Globularity: 0.0544043	Sterimol/B1: 2.29924	Sterimol/B2: 2.6597	Sterimol/B3: 4.26591
Sterimol/B4: 5.39376	Sterimol/L: 10.7088

Surface and Volume Properties
Accessible surface: 354.176	Positive charged surface: 257.776	Negative charged surface: 96.3999	Volume: 162.625
Hydrophobic surface: 284.097	Hydrophilic surface: 70.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.