MMsINC Database Search


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MMsINC code: MMs02397601

Type: Ionized
Formula: C₆H₆O₆-2

SMILES:

O1CC(OCC1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-,4+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5667 kcal/mol

Physical Properties
Molecular Weight: 174.108 g/mol	logS: -0.53724	SlogP: -3.7298	Reactive groups: 0

Topological Properties
Globularity: 0.111643	Sterimol/B1: 2.11336	Sterimol/B2: 2.43493	Sterimol/B3: 2.99931
Sterimol/B4: 4.39119	Sterimol/L: 10.642

Surface and Volume Properties
Accessible surface: 321.577	Positive charged surface: 159.861	Negative charged surface: 161.716	Volume: 132.125
Hydrophobic surface: 118.579	Hydrophilic surface: 202.998

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

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Parent related molecule:

MMs02397600
NCID-ZINC04722376