MMsINC Database Search


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MMsINC code: MMs02812893

Type: Neutral
Formula: C₆H₆O₅

SMILES:

OC(=O)C(=O)C\C=C\C(O)=O

InChI:

InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3802 kcal/mol

Physical Properties
Molecular Weight: 158.109 g/mol	logS: -0.30131	SlogP: -0.329	Reactive groups: 0

Topological Properties
Globularity: 0.0485717	Sterimol/B1: 2.35012	Sterimol/B2: 2.48953	Sterimol/B3: 2.98261
Sterimol/B4: 3.83582	Sterimol/L: 12.4913

Surface and Volume Properties
Accessible surface: 330.278	Positive charged surface: 177.64	Negative charged surface: 152.638	Volume: 132.5
Hydrophobic surface: 81.034	Hydrophilic surface: 249.244

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02812894
PUBCHEM-ZINC01529453