MMsINC Database Search


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MMsINC code: MMs03078953

Type: Ionized
Formula: C₇H₉O₆-

SMILES:

OC1C(O)CC(O)(CC1=O)C(=O)[O-]

InChI:

InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0623 kcal/mol

Physical Properties
Molecular Weight: 189.143 g/mol	logS: 0.19691	SlogP: -3.4479	Reactive groups: 0

Topological Properties
Globularity: 0.319709	Sterimol/B1: 2.47018	Sterimol/B2: 2.6492	Sterimol/B3: 3.95295
Sterimol/B4: 5.18313	Sterimol/L: 10.0366

Surface and Volume Properties
Accessible surface: 324.063	Positive charged surface: 169.741	Negative charged surface: 154.322	Volume: 147.375
Hydrophobic surface: 109.781	Hydrophilic surface: 214.282

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03078952
PUBCHEM-ZINC03869825