MMsINC Database Search


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MMsINC code: MMs00095111

Type: Ionized
Formula: C₁₃H₁₁O₃-

SMILES:

O=C1CCC(=C1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H12O3/c14-12-7-6-10(11(12)8-13(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0959 kcal/mol

Physical Properties
Molecular Weight: 215.228 g/mol	logS: -2.26568	SlogP: 0.9431	Reactive groups: 1

Topological Properties
Globularity: 0.129176	Sterimol/B1: 3.09136	Sterimol/B2: 3.3336	Sterimol/B3: 4.4814
Sterimol/B4: 5.20632	Sterimol/L: 11.8167

Surface and Volume Properties
Accessible surface: 414.87	Positive charged surface: 210.471	Negative charged surface: 204.399	Volume: 209
Hydrophobic surface: 297.05	Hydrophilic surface: 117.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00095110
ASINEX-ZINC00232091