MMsINC Database Search


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MMsINC code: MMs03090168

Type: Ionized
Formula: C₁₁H₁₂NO₆-

SMILES:

O1C(CO)C(O)C([O-])C1[n+]1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-14H,5H2,(H,16,17)/p-1/t7-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8716 kcal/mol

Physical Properties
Molecular Weight: 254.218 g/mol	logS: 0.13768	SlogP: -2.5172	Reactive groups: 0

Topological Properties
Globularity: 0.074548	Sterimol/B1: 2.53636	Sterimol/B2: 2.9449	Sterimol/B3: 3.2627
Sterimol/B4: 6.45523	Sterimol/L: 13.0686

Surface and Volume Properties
Accessible surface: 426.055	Positive charged surface: 236.886	Negative charged surface: 189.169	Volume: 213.75
Hydrophobic surface: 195.994	Hydrophilic surface: 230.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 1
Chiral centers: 4

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:

MMs03090167
PUBCHEM-ZINC04096931