MMsINC Database Search


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

MMsINC code: MMs02299341

Type: Ionized
Formula: C₁₄H₁₁O₅-

SMILES:

Oc1c(cc2c(cccc2)c1C(OCC)=O)C(=O)[O-]

InChI:

InChI=1/C14H12O5/c1-2-19-14(18)11-9-6-4-3-5-8(9)7-10(12(11)15)13(16)17/h3-7,15H,2H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2116 kcal/mol

Physical Properties
Molecular Weight: 259.237 g/mol	logS: -3.8396	SlogP: 1.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0736122	Sterimol/B1: 2.35262	Sterimol/B2: 4.81653	Sterimol/B3: 5.13752
Sterimol/B4: 6.42994	Sterimol/L: 12.691

Surface and Volume Properties
Accessible surface: 461.923	Positive charged surface: 235.668	Negative charged surface: 215.198	Volume: 230.25
Hydrophobic surface: 300.961	Hydrophilic surface: 160.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02299340
NCID-ZINC01662613