MMsINC Database Search


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MMsINC code: MMs02391244

Type: Neutral
Formula: C₇H₁₄O₅

SMILES:

O1C(C)C(O)C(O)C(O)C1OC

InChI:

InChI=1/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4125 kcal/mol

Physical Properties
Molecular Weight: 178.184 g/mol	logS: 0.37502	SlogP: -1.5397	Reactive groups: 0

Topological Properties
Globularity: 0.295255	Sterimol/B1: 2.19577	Sterimol/B2: 2.39728	Sterimol/B3: 4.47412
Sterimol/B4: 6.02982	Sterimol/L: 9.99716

Surface and Volume Properties
Accessible surface: 352.727	Positive charged surface: 285.847	Negative charged surface: 66.8799	Volume: 159.5
Hydrophobic surface: 196.736	Hydrophilic surface: 155.991

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.