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MMsINC code: MMs03018206

Type: Ionized
Formula: C₇H₈O₇-2

SMILES:

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

InChI:

InChI=1/C7H10O7/c1-14-5(10)3-7(13,6(11)12)2-4(8)9/h13H,2-3H2,1H3,(H,8,9)(H,11,12)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5669 kcal/mol

Physical Properties
Molecular Weight: 204.134 g/mol	logS: -0.07259	SlogP: -3.8295	Reactive groups: 1

Topological Properties
Globularity: 0.118396	Sterimol/B1: 3.10513	Sterimol/B2: 3.40802	Sterimol/B3: 3.54565
Sterimol/B4: 4.16168	Sterimol/L: 12.2462

Surface and Volume Properties
Accessible surface: 364.846	Positive charged surface: 191.795	Negative charged surface: 173.051	Volume: 160.25
Hydrophobic surface: 154.263	Hydrophilic surface: 210.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03018205
PUBCHEM-ZINC03593496