MMsINC Database Search


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MMsINC code: MMs03274248

Type: Ionized
Formula: C₉H₁₅O₆-

SMILES:

O1C(CO)C(O)C2OC(OC12C[O-])(C)C

InChI:

InChI=1/C9H15O6/c1-8(2)14-7-6(12)5(3-10)13-9(7,4-11)15-8/h5-7,10,12H,3-4H2,1-2H3/q-1/t5-,6+,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1453 kcal/mol

Physical Properties
Molecular Weight: 219.213 g/mol	logS: -0.54638	SlogP: -0.9833	Reactive groups: 0

Topological Properties
Globularity: 0.233599	Sterimol/B1: 2.05133	Sterimol/B2: 3.35385	Sterimol/B3: 4.25021
Sterimol/B4: 6.48387	Sterimol/L: 10.4872

Surface and Volume Properties
Accessible surface: 387.863	Positive charged surface: 251.928	Negative charged surface: 135.935	Volume: 187.625
Hydrophobic surface: 220.561	Hydrophilic surface: 167.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03274247
PUBCHEM-ZINC05455052