MMsINC Database Search


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MMsINC code: MMs02385329

Type: Neutral
Formula: C₁₂H₁₈O₇

SMILES:

o1c(C)c(cc1C(O)C(O)C(O)CO)C(OCC)=O

InChI:

InChI=1/C12H18O7/c1-3-18-12(17)7-4-9(19-6(7)2)11(16)10(15)8(14)5-13/h4,8,10-11,13-16H,3,5H2,1-2H3/t8-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8393 kcal/mol

Physical Properties
Molecular Weight: 274.269 g/mol	logS: -1.32218	SlogP: -0.39228	Reactive groups: 0

Topological Properties
Globularity: 0.0558669	Sterimol/B1: 2.09	Sterimol/B2: 3.04039	Sterimol/B3: 3.73303
Sterimol/B4: 8.14262	Sterimol/L: 15.9469

Surface and Volume Properties
Accessible surface: 519.135	Positive charged surface: 349.337	Negative charged surface: 169.798	Volume: 250
Hydrophobic surface: 301.914	Hydrophilic surface: 217.221

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.