MMsINC Database Search


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MMsINC code: MMs00935958

Type: Ionized
Formula: C₁₀H₅O₅-

SMILES:

O1c2c(C=C(C(=O)[O-])C1=O)cccc2O

InChI:

InChI=1/C10H6O5/c11-7-3-1-2-5-4-6(9(12)13)10(14)15-8(5)7/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1618 kcal/mol

Physical Properties
Molecular Weight: 205.145 g/mol	logS: -2.67493	SlogP: -0.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0192677	Sterimol/B1: 2.85229	Sterimol/B2: 2.90282	Sterimol/B3: 2.90359
Sterimol/B4: 5.46501	Sterimol/L: 11.4328

Surface and Volume Properties
Accessible surface: 364.331	Positive charged surface: 158.877	Negative charged surface: 205.455	Volume: 167.75
Hydrophobic surface: 168.984	Hydrophilic surface: 195.347

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:

MMs00935957
CHEMDIV-ZINC04483566