MMsINC Database Search


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MMsINC code: MMs02384559

Type: Ionized
Formula: C₇H₁₃O₆-

SMILES:

O1CC(O)C(O)C([O-])C1(OC)CO

InChI:

InChI=1/C7H13O6/c1-12-7(3-8)6(11)5(10)4(9)2-13-7/h4-6,8-10H,2-3H2,1H3/q-1/t4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.996 kcal/mol

Physical Properties
Molecular Weight: 193.175 g/mol	logS: 0.65802	SlogP: -2.1275	Reactive groups: 0

Topological Properties
Globularity: 0.343002	Sterimol/B1: 2.206	Sterimol/B2: 2.63384	Sterimol/B3: 4.37313
Sterimol/B4: 5.60154	Sterimol/L: 9.59549

Surface and Volume Properties
Accessible surface: 345.141	Positive charged surface: 250.728	Negative charged surface: 94.4136	Volume: 164.25
Hydrophobic surface: 204.47	Hydrophilic surface: 140.671

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02384558
NCID-ZINC04403083