MMsINC Database Search


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MMsINC code: MMs02188007

Type: Ionized
Formula: C₁₁H₁₀O₇-2

SMILES:

Oc1ccc(cc1)CC(O)(C(O)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/p-2/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9895 kcal/mol

Physical Properties
Molecular Weight: 254.194 g/mol	logS: -1.16546	SlogP: -3.47353	Reactive groups: 0

Topological Properties
Globularity: 0.108972	Sterimol/B1: 2.48685	Sterimol/B2: 2.81555	Sterimol/B3: 4.49975
Sterimol/B4: 5.11963	Sterimol/L: 13.6776

Surface and Volume Properties
Accessible surface: 411.113	Positive charged surface: 187.851	Negative charged surface: 223.262	Volume: 207.25
Hydrophobic surface: 181.332	Hydrophilic surface: 229.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02188006
MICROSOURCE-ZINC03197530