MMsINC Database Search


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MMsINC code: MMs00066078

Type: Ionized
Formula: C₁₄H₁₃O₄-

SMILES:

O(C)c1ccc(cc1)C=1CCC(=O)C=1CC(=O)[O-]

InChI:

InChI=1/C14H14O4/c1-18-10-4-2-9(3-5-10)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9225 kcal/mol

Physical Properties
Molecular Weight: 245.254 g/mol	logS: -2.31606	SlogP: 0.9517	Reactive groups: 1

Topological Properties
Globularity: 0.0784582	Sterimol/B1: 2.88825	Sterimol/B2: 3.47968	Sterimol/B3: 4.56984
Sterimol/B4: 5.39038	Sterimol/L: 13.9156

Surface and Volume Properties
Accessible surface: 457.349	Positive charged surface: 273.175	Negative charged surface: 184.175	Volume: 233
Hydrophobic surface: 331.555	Hydrophilic surface: 125.794

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:

MMs00066077
ASINEX-ZINC00054521