MMsINC Database Search


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MMsINC code: MMs00731707

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(CCCC)c1ccc(cc1OC)C(=O)[O-]

InChI:

InChI=1/C12H16O4/c1-3-4-7-16-10-6-5-9(12(13)14)8-11(10)15-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6636 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.75969	SlogP: 1.2376	Reactive groups: 0

Topological Properties
Globularity: 0.0207075	Sterimol/B1: 2.38645	Sterimol/B2: 2.39144	Sterimol/B3: 4.94527
Sterimol/B4: 5.24018	Sterimol/L: 15.3594

Surface and Volume Properties
Accessible surface: 469.052	Positive charged surface: 314.547	Negative charged surface: 154.505	Volume: 222.375
Hydrophobic surface: 346.966	Hydrophilic surface: 122.086

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

MMs00731706
CHEMBRIDGE-ZINC02875549