MMsINC Database Search


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MMsINC code: MMs02240475

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O(CC(=O)[O-])c1ccccc1\C=C\CC

InChI:

InChI=1/C12H14O3/c1-2-3-6-10-7-4-5-8-11(10)15-9-12(13)14/h3-8H,2,9H2,1H3,(H,13,14)/p-1/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7826 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -3.32041	SlogP: 1.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0434147	Sterimol/B1: 2.70245	Sterimol/B2: 3.19209	Sterimol/B3: 5.05422
Sterimol/B4: 6.05008	Sterimol/L: 11.8462

Surface and Volume Properties
Accessible surface: 449.647	Positive charged surface: 259.533	Negative charged surface: 190.115	Volume: 207.5
Hydrophobic surface: 318.967	Hydrophilic surface: 130.68

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:

MMs02240474
NCID-ZINC01583651