MMsINC Database Search


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MMsINC code: MMs03493713

Type: Ionized
Formula: C₁₃H₁₅O₄-

SMILES:

O(C)c1cc2c(cc1OC)CCC2CC(=O)[O-]

InChI:

InChI=1/C13H16O4/c1-16-11-5-8-3-4-9(6-13(14)15)10(8)7-12(11)17-2/h5,7,9H,3-4,6H2,1-2H3,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9784 kcal/mol

Physical Properties
Molecular Weight: 235.259 g/mol	logS: -2.54598	SlogP: 0.87357	Reactive groups: 0

Topological Properties
Globularity: 0.112419	Sterimol/B1: 3.34236	Sterimol/B2: 3.5478	Sterimol/B3: 3.85009
Sterimol/B4: 7.06521	Sterimol/L: 12.0878

Surface and Volume Properties
Accessible surface: 450.125	Positive charged surface: 325.041	Negative charged surface: 125.083	Volume: 226.125
Hydrophobic surface: 352.619	Hydrophilic surface: 97.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03493712
PUBCHEM-ZINC06017868