MMsINC Database Search


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MMsINC code: MMs00548499

Type: Ionized
Formula: C₁₀H₁₁O₄-

SMILES:

O(CC(O)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C10H12O4/c1-7-4-2-3-5-9(7)14-6-8(11)10(12)13/h2-5,8,11H,6H2,1H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8282 kcal/mol

Physical Properties
Molecular Weight: 195.194 g/mol	logS: -1.64948	SlogP: -0.51538	Reactive groups: 0

Topological Properties
Globularity: 0.0489861	Sterimol/B1: 2.04898	Sterimol/B2: 3.01146	Sterimol/B3: 3.07131
Sterimol/B4: 6.78324	Sterimol/L: 12.7408

Surface and Volume Properties
Accessible surface: 398.657	Positive charged surface: 218.305	Negative charged surface: 180.352	Volume: 181.375
Hydrophobic surface: 274.84	Hydrophilic surface: 123.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00548498
CHEMBLOCK-ZINC04344183