MMsINC Database Search


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MMsINC code: MMs03208515

Type: Neutral
Formula: C₁₃H₂₀O₈

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1OC(=O)C1CCCCC1

InChI:

InChI=1/C13H20O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h6-10,13-16H,1-5H2,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4081 kcal/mol

Physical Properties
Molecular Weight: 304.295 g/mol	logS: -1.41366	SlogP: -0.9979	Reactive groups: 0

Topological Properties
Globularity: 0.0805714	Sterimol/B1: 3.30788	Sterimol/B2: 4.35377	Sterimol/B3: 4.68255
Sterimol/B4: 5.29826	Sterimol/L: 14.6854

Surface and Volume Properties
Accessible surface: 519.841	Positive charged surface: 368.336	Negative charged surface: 151.506	Volume: 261.875
Hydrophobic surface: 283.29	Hydrophilic surface: 236.551

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03208516
PUBCHEM-ZINC05133598