MMsINC Database Search


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MMsINC code: MMs00759901

Type: Ionized
Formula: C₁₂H₁₂O₆-2

SMILES:

O(C)c1cc(ccc1OC)CC(C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5624 kcal/mol

Physical Properties
Molecular Weight: 252.222 g/mol	logS: -1.78973	SlogP: -1.63773	Reactive groups: 0

Topological Properties
Globularity: 0.0849861	Sterimol/B1: 2.66809	Sterimol/B2: 3.24802	Sterimol/B3: 3.87651
Sterimol/B4: 7.08377	Sterimol/L: 13.6881

Surface and Volume Properties
Accessible surface: 461.516	Positive charged surface: 279.719	Negative charged surface: 181.797	Volume: 225.625
Hydrophobic surface: 293.015	Hydrophilic surface: 168.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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

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Parent related molecule:

MMs00759900
CHEMBRIDGE-ZINC04025332