MMsINC Database Search


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

MMsINC code: MMs02181347

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O(C)c1cc2c(CC2=O)cc1OC

InChI:

InChI=1/C10H10O3/c1-12-9-4-6-3-8(11)7(6)5-10(9)13-2/h4-5H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4401 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.97442	SlogP: 1.44257	Reactive groups: 0

Topological Properties
Globularity: 0.0447839	Sterimol/B1: 2.38884	Sterimol/B2: 2.39836	Sterimol/B3: 2.41248
Sterimol/B4: 8.72729	Sterimol/L: 10.7821

Surface and Volume Properties
Accessible surface: 381.131	Positive charged surface: 246.837	Negative charged surface: 90.4868	Volume: 170.875
Hydrophobic surface: 304.688	Hydrophilic surface: 76.443

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.