MMsINC Database Search


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MMsINC code: MMs00848139

Type: Ionized
Formula: C₁₀H₁₁O₄-

SMILES:

O(CCC(=O)[O-])c1ccccc1OC

InChI:

InChI=1/C10H12O4/c1-13-8-4-2-3-5-9(8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0706 kcal/mol

Physical Properties
Molecular Weight: 195.194 g/mol	logS: -1.62385	SlogP: 0.214	Reactive groups: 0

Topological Properties
Globularity: 0.0237201	Sterimol/B1: 2.38801	Sterimol/B2: 2.39011	Sterimol/B3: 2.55192
Sterimol/B4: 7.47003	Sterimol/L: 12.5002

Surface and Volume Properties
Accessible surface: 408.872	Positive charged surface: 259.901	Negative charged surface: 148.971	Volume: 185.875
Hydrophobic surface: 299.688	Hydrophilic surface: 109.184

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

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Parent related molecule:

MMs00848138
CHEMDIV-ZINC00265141