MMsINC Database Search


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MMsINC code: MMs03091203

Type: Ionized
Formula: C₁₆H₁₇O₈-

SMILES:

O(C(=O)\C=C\c1cc(O)c(O)cc1)C1(CC(O)CC(O)C1)C(=O)[O-]

InChI:

InChI=1/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/p-1/b4-2+/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3477 kcal/mol

Physical Properties
Molecular Weight: 337.304 g/mol	logS: -2.15389	SlogP: -0.9514	Reactive groups: 0

Topological Properties
Globularity: 0.074481	Sterimol/B1: 3.11098	Sterimol/B2: 4.07774	Sterimol/B3: 4.42846
Sterimol/B4: 6.09083	Sterimol/L: 15.8383

Surface and Volume Properties
Accessible surface: 551.785	Positive charged surface: 301.247	Negative charged surface: 250.537	Volume: 290.5
Hydrophobic surface: 293.172	Hydrophilic surface: 258.613

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	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:

MMs03091202
PUBCHEM-ZINC04098723