MMsINC Database Search


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MMsINC code: MMs02384561

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)=54.9711 kcal/mol

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

Topological Properties
Globularity: 0.310796	Sterimol/B1: 2.32249	Sterimol/B2: 2.6935	Sterimol/B3: 4.14143
Sterimol/B4: 5.0354	Sterimol/L: 9.44012

Surface and Volume Properties
Accessible surface: 343.331	Positive charged surface: 251.355	Negative charged surface: 91.9759	Volume: 164.375
Hydrophobic surface: 208.292	Hydrophilic surface: 135.039

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:

MMs02384560
NCID-ZINC04403085