MMsINC Database Search


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MMsINC code: MMs00083639

Type: Ionized
Formula: C₁₁H₉O₄-

SMILES:

O1CC(=Cc2cc(OC)ccc12)C(=O)[O-]

InChI:

InChI=1/C11H10O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7117 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -2.37974	SlogP: 0.2209	Reactive groups: 0

Topological Properties
Globularity: 0.0142477	Sterimol/B1: 2.3883	Sterimol/B2: 2.38919	Sterimol/B3: 3.56858
Sterimol/B4: 4.8332	Sterimol/L: 13.6337

Surface and Volume Properties
Accessible surface: 390.008	Positive charged surface: 240.535	Negative charged surface: 149.473	Volume: 186.125
Hydrophobic surface: 270.441	Hydrophilic surface: 119.567

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:

MMs00083638
ASINEX-ZINC00169407