MMsINC Database Search


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

PUBCHEM-ZINC06091752

MMsINC code: MMs03537799

Type: Ionized
Formula: C₇H₅O₅-

SMILES:

Oc1c(C(=O)[O-])c(O)ccc1O

InChI:

InChI=1/C7H6O5/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,8-10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.0376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.112 g/mol	logS: -0.52888	SlogP: -0.8331	Reactive groups: 0

Topological Properties
Globularity: 2.50295e-08	Sterimol/B1: 2.09729	Sterimol/B2: 2.09752	Sterimol/B3: 2.57056
Sterimol/B4: 5.94152	Sterimol/L: 9.47074

Surface and Volume Properties
Accessible surface: 291.196	Positive charged surface: 134.158	Negative charged surface: 157.039	Volume: 131.25
Hydrophobic surface: 113.963	Hydrophilic surface: 177.233

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

MMs03537798
PUBCHEM-ZINC06091752