MMsINC Database Search


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MMsINC code: MMs00073347

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C13H12O5/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9251 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -2.76917	SlogP: 0.6148	Reactive groups: 0

Topological Properties
Globularity: 0.0462566	Sterimol/B1: 2.01122	Sterimol/B2: 2.54774	Sterimol/B3: 3.59595
Sterimol/B4: 6.57203	Sterimol/L: 14.4583

Surface and Volume Properties
Accessible surface: 437.184	Positive charged surface: 227.517	Negative charged surface: 209.667	Volume: 219.125
Hydrophobic surface: 237.21	Hydrophilic surface: 199.974

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:

MMs00073346
ASINEX-ZINC00091118