MMsINC Database Search


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MMsINC code: MMs00710358

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7178 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -3.04772	SlogP: 0.53312	Reactive groups: 0

Topological Properties
Globularity: 0.0498751	Sterimol/B1: 2.40101	Sterimol/B2: 2.4713	Sterimol/B3: 3.83275
Sterimol/B4: 6.59935	Sterimol/L: 13.0467

Surface and Volume Properties
Accessible surface: 428.483	Positive charged surface: 223.776	Negative charged surface: 204.707	Volume: 219.75
Hydrophobic surface: 259.003	Hydrophilic surface: 169.48

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:

MMs00710357
CHEMBRIDGE-ZINC02483181