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MMsINC code: MMs03759696

Type: Ionized
Formula: C₇H₁₁O₇-

SMILES:

O1C(C(=O)[O-])C(OC)C(O)C(O)C1O

InChI:

InChI=1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4442 kcal/mol

Physical Properties
Molecular Weight: 207.158 g/mol	logS: 0.44594	SlogP: -3.8097	Reactive groups: 0

Topological Properties
Globularity: 0.472305	Sterimol/B1: 2.33693	Sterimol/B2: 2.6748	Sterimol/B3: 5.08993
Sterimol/B4: 5.76637	Sterimol/L: 8.89173

Surface and Volume Properties
Accessible surface: 354.321	Positive charged surface: 223.742	Negative charged surface: 130.579	Volume: 165.375
Hydrophobic surface: 147.337	Hydrophilic surface: 206.984

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs03759695
PUBCHEM-ZINC06483314