MMsINC Database Search


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MMsINC code: MMs02253087

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O(C(=O)c1cc(C)c(C(=O)[O-])c(c1)C)C

InChI:

InChI=1/C11H12O4/c1-6-4-8(11(14)15-3)5-7(2)9(6)10(12)13/h4-5H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7395 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -2.9443	SlogP: 0.45354	Reactive groups: 0

Topological Properties
Globularity: 0.0338232	Sterimol/B1: 2.42271	Sterimol/B2: 2.75398	Sterimol/B3: 2.84347
Sterimol/B4: 7.12995	Sterimol/L: 12.3239

Surface and Volume Properties
Accessible surface: 412.63	Positive charged surface: 239.262	Negative charged surface: 173.368	Volume: 194.125
Hydrophobic surface: 300.678	Hydrophilic surface: 111.952

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:

MMs02253086
NCID-ZINC01599876