MMsINC Database Search


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

MMsINC code: MMs03079396

Type: Ionized
Formula: C₁₁H₁₀O₆-2

SMILES:

OC1CC=CC(C(=O)CCC(=O)[O-])=C1C(=O)[O-]

InChI:

InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-2,8,13H,3-5H2,(H,14,15)(H,16,17)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1645 kcal/mol

Physical Properties
Molecular Weight: 238.195 g/mol	logS: -1.05735	SlogP: -2.5471	Reactive groups: 1

Topological Properties
Globularity: 0.10323	Sterimol/B1: 3.25119	Sterimol/B2: 3.35163	Sterimol/B3: 4.41413
Sterimol/B4: 5.99921	Sterimol/L: 12.4793

Surface and Volume Properties
Accessible surface: 420.417	Positive charged surface: 203.01	Negative charged surface: 217.406	Volume: 201.5
Hydrophobic surface: 166.647	Hydrophilic surface: 253.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs03079395
PUBCHEM-ZINC03870245