MMsINC Database Search


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MMsINC code: MMs03541179

Type: Ionized
Formula: C₁₂H₉O₅-

SMILES:

Oc1ccccc1C(=O)C\C=C\C(=O)C(=O)[O-]

InChI:

InChI=1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-5,7,13H,6H2,(H,16,17)/p-1/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5465 kcal/mol

Physical Properties
Molecular Weight: 233.199 g/mol	logS: -2.30322	SlogP: -0.1598	Reactive groups: 1

Topological Properties
Globularity: 0.0306898	Sterimol/B1: 2.52043	Sterimol/B2: 2.95944	Sterimol/B3: 3.16026
Sterimol/B4: 5.75228	Sterimol/L: 15.589

Surface and Volume Properties
Accessible surface: 439.332	Positive charged surface: 206.453	Negative charged surface: 232.879	Volume: 206.375
Hydrophobic surface: 232.201	Hydrophilic surface: 207.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03541178
PUBCHEM-ZINC06095108