MMsINC Database Search


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MMsINC code: MMs02376353

Type: Ionized
Formula: C₁₀H₁₁O₄-

SMILES:

O(C)c1c(cccc1OC)CC(=O)[O-]

InChI:

InChI=1/C10H12O4/c1-13-8-5-3-4-7(6-9(11)12)10(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2685 kcal/mol

Physical Properties
Molecular Weight: 195.194 g/mol	logS: -1.77696	SlogP: -0.00383	Reactive groups: 0

Topological Properties
Globularity: 0.0811453	Sterimol/B1: 2.74226	Sterimol/B2: 2.92593	Sterimol/B3: 4.4869
Sterimol/B4: 5.20279	Sterimol/L: 11.4856

Surface and Volume Properties
Accessible surface: 384.75	Positive charged surface: 258.425	Negative charged surface: 126.325	Volume: 182.875
Hydrophobic surface: 295.421	Hydrophilic surface: 89.329

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:

MMs02376352
NCID-ZINC01871361