MMsINC Database Search


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

MMsINC code: MMs02235443

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

Oc1ccc(cc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C13H10O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8359 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.41871	SlogP: 2.7574	Reactive groups: 0

Topological Properties
Globularity: 0.00289864	Sterimol/B1: 2.09813	Sterimol/B2: 2.23913	Sterimol/B3: 4.14724
Sterimol/B4: 5.07445	Sterimol/L: 12.9217

Surface and Volume Properties
Accessible surface: 415.728	Positive charged surface: 209.387	Negative charged surface: 195.269	Volume: 203
Hydrophobic surface: 281.258	Hydrophilic surface: 134.47

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02235444
NCID-ZINC01577073