MMsINC Database Search


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

MMsINC code: MMs02313521

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

OC(C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H10O3/c13-11(12(14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11,13H,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3329 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.02962	SlogP: 2.0533	Reactive groups: 0

Topological Properties
Globularity: 0.109104	Sterimol/B1: 2.98361	Sterimol/B2: 3.40155	Sterimol/B3: 3.43603
Sterimol/B4: 6.16461	Sterimol/L: 10.9062

Surface and Volume Properties
Accessible surface: 382.345	Positive charged surface: 194.185	Negative charged surface: 178.504	Volume: 188.25
Hydrophobic surface: 257.833	Hydrophilic surface: 124.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02313522
NCID-ZINC01678879