MMsINC Database Search


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MMsINC code: MMs02435128

Type: Neutral
Formula: C₈H₁₆O₇

SMILES:

O(C(=O)C)CC(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C8H16O7/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9735 kcal/mol

Physical Properties
Molecular Weight: 224.209 g/mol	logS: 1.00663	SlogP: -3.0146	Reactive groups: 0

Topological Properties
Globularity: 0.0604529	Sterimol/B1: 2.48311	Sterimol/B2: 3.18813	Sterimol/B3: 3.66343
Sterimol/B4: 3.87891	Sterimol/L: 15.5189

Surface and Volume Properties
Accessible surface: 431.124	Positive charged surface: 295.53	Negative charged surface: 135.594	Volume: 196.625
Hydrophobic surface: 207.878	Hydrophilic surface: 223.246

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.