MMsINC Database Search


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MMsINC code: MMs02857269

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

O1C(C(=O)[O-])(C1(C)C)c1ccccc1

InChI:

InChI=1/C11H12O3/c1-10(2)11(14-10,9(12)13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2132 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -2.56063	SlogP: 0.7521	Reactive groups: 1

Topological Properties
Globularity: 0.211284	Sterimol/B1: 3.54112	Sterimol/B2: 3.55133	Sterimol/B3: 3.69079
Sterimol/B4: 4.99191	Sterimol/L: 11.4176

Surface and Volume Properties
Accessible surface: 386.608	Positive charged surface: 196.27	Negative charged surface: 190.339	Volume: 185.25
Hydrophobic surface: 299.718	Hydrophilic surface: 86.89

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02857268
PUBCHEM-ZINC02023433