MMsINC Database Search


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

MMsINC code: MMs02281778

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2c(C(=CC1=O)C)c(O)ccc2

InChI:

InChI=1/C10H8O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8018 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.73945	SlogP: 1.7145	Reactive groups: 0

Topological Properties
Globularity: 0.0242121	Sterimol/B1: 2.35416	Sterimol/B2: 2.39471	Sterimol/B3: 2.71871
Sterimol/B4: 6.50442	Sterimol/L: 10.0693

Surface and Volume Properties
Accessible surface: 342.383	Positive charged surface: 185.51	Negative charged surface: 156.873	Volume: 160.875
Hydrophobic surface: 242.804	Hydrophilic surface: 99.579

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.