MMsINC Database Search


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MMsINC code: MMs03759692

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)=60.9368 kcal/mol

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

Topological Properties
Globularity: 0.122358	Sterimol/B1: 2.7726	Sterimol/B2: 3.31182	Sterimol/B3: 3.67713
Sterimol/B4: 5.43132	Sterimol/L: 10.1488

Surface and Volume Properties
Accessible surface: 361.998	Positive charged surface: 225.514	Negative charged surface: 136.485	Volume: 165.375
Hydrophobic surface: 142.38	Hydrophilic surface: 219.618

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:

MMs03759691
PUBCHEM-ZINC06483312