MMsINC Database Search


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

MMsINC code: MMs03302394

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

Oc1ccc(cc1C(=O)\C=C\C(O)=O)C

InChI:

InChI=1/C11H10O4/c1-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15/h2-6,12H,1H3,(H,14,15)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2561 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.30342	SlogP: 1.52412	Reactive groups: 1

Topological Properties
Globularity: 0.00972704	Sterimol/B1: 2.04067	Sterimol/B2: 2.05686	Sterimol/B3: 2.49755
Sterimol/B4: 7.21038	Sterimol/L: 13.2598

Surface and Volume Properties
Accessible surface: 412.446	Positive charged surface: 222.464	Negative charged surface: 189.982	Volume: 190.375
Hydrophobic surface: 237.553	Hydrophilic surface: 174.893

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03302395
PUBCHEM-ZINC05542024