MMsINC Database Search


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

MMsINC code: MMs02334140

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O(C(=O)c1ccccc1-c1ccccc1C(O)=O)C

InChI:

InChI=1/C15H12O4/c1-19-15(18)13-9-5-3-7-11(13)10-6-2-4-8-12(10)14(16)17/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8422 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -4.16239	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.290818	Sterimol/B1: 2.14345	Sterimol/B2: 2.59539	Sterimol/B3: 5.71623
Sterimol/B4: 8.80155	Sterimol/L: 11.8796

Surface and Volume Properties
Accessible surface: 454.272	Positive charged surface: 291.793	Negative charged surface: 161.427	Volume: 238.125
Hydrophobic surface: 369.415	Hydrophilic surface: 84.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02334141
NCID-ZINC01705630