MMsINC Database Search


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MMsINC code: MMs02455152

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

OC(\C(=C/c1ccccc1)\C)C(=O)[O-]

InChI:

InChI=1/C11H12O3/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-7,10,12H,1H3,(H,13,14)/p-1/b8-7+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8658 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -1.93496	SlogP: 0.2007	Reactive groups: 0

Topological Properties
Globularity: 0.109222	Sterimol/B1: 2.19187	Sterimol/B2: 2.87733	Sterimol/B3: 4.65225
Sterimol/B4: 4.70491	Sterimol/L: 12.7169

Surface and Volume Properties
Accessible surface: 394.971	Positive charged surface: 209.586	Negative charged surface: 185.385	Volume: 187.875
Hydrophobic surface: 277.195	Hydrophilic surface: 117.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02455151
NCID-ZINC05368933