MMsINC Database Search


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MMsINC code: MMs02822264

Type: Ionized
Formula: C₁₂H₁₃O₅-

SMILES:

O(CCCCC(=O)[O-])c1cccc(O)c1C=O

InChI:

InChI=1/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7073 kcal/mol

Physical Properties
Molecular Weight: 237.231 g/mol	logS: -1.62117	SlogP: 0.5037	Reactive groups: 1

Topological Properties
Globularity: 0.016112	Sterimol/B1: 2.38316	Sterimol/B2: 2.38441	Sterimol/B3: 2.56001
Sterimol/B4: 6.68917	Sterimol/L: 15.5927

Surface and Volume Properties
Accessible surface: 463.358	Positive charged surface: 281.77	Negative charged surface: 181.587	Volume: 219.875
Hydrophobic surface: 273.592	Hydrophilic surface: 189.766

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:

MMs02822263
PUBCHEM-ZINC01842636