MMsINC Database Search


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MMsINC code: MMs01748636

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O1c2c(C(=CC1=O)C)c(OCC(=O)[O-])cc(c2)C

InChI:

InChI=1/C13H12O5/c1-7-3-9(17-6-11(14)15)13-8(2)5-12(16)18-10(13)4-7/h3-5H,6H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2143 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -3.88199	SlogP: 0.44602	Reactive groups: 0

Topological Properties
Globularity: 0.0448659	Sterimol/B1: 2.95218	Sterimol/B2: 2.95356	Sterimol/B3: 4.10037
Sterimol/B4: 7.88253	Sterimol/L: 11.0001

Surface and Volume Properties
Accessible surface: 439.147	Positive charged surface: 232.905	Negative charged surface: 206.242	Volume: 223
Hydrophobic surface: 281.014	Hydrophilic surface: 158.133

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01748635
IBS-ZINC00533506