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MMsINC code: MMs02859154

Type: Ionized
Formula: C₉H₆O₆-2

SMILES:

O(C)c1cc(C(=O)[O-])c(cc1O)C(=O)[O-]

InChI:

InChI=1/C9H8O6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.159 kcal/mol

Physical Properties
Molecular Weight: 210.141 g/mol	logS: -1.53301	SlogP: -1.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0405893	Sterimol/B1: 2.86469	Sterimol/B2: 2.8828	Sterimol/B3: 4.25914
Sterimol/B4: 5.20896	Sterimol/L: 11.4105

Surface and Volume Properties
Accessible surface: 370.787	Positive charged surface: 174.928	Negative charged surface: 195.859	Volume: 167.5
Hydrophobic surface: 164.507	Hydrophilic surface: 206.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02859153
PUBCHEM-ZINC02032101