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MMsINC code: MMs02381823

Type: Ionized
Formula: C₇H₆O₇-2

SMILES:

O1COC(=O)C1(CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C7H8O7/c8-4(9)1-7(2-5(10)11)6(12)13-3-14-7/h1-3H2,(H,8,9)(H,10,11)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9107 kcal/mol

Physical Properties
Molecular Weight: 202.118 g/mol	logS: -0.27211	SlogP: -3.4639	Reactive groups: 0

Topological Properties
Globularity: 0.305029	Sterimol/B1: 2.48033	Sterimol/B2: 2.77766	Sterimol/B3: 4.76482
Sterimol/B4: 6.61551	Sterimol/L: 10.0963

Surface and Volume Properties
Accessible surface: 340.733	Positive charged surface: 158.835	Negative charged surface: 181.899	Volume: 152.75
Hydrophobic surface: 90.3505	Hydrophilic surface: 250.3825

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:

MMs02381822
NCID-ZINC03875970