MMsINC Database Search


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MMsINC code: MMs02447715

Type: Neutral
Formula: C₁₂H₂₇NO₁₀

SMILES:

OC(C(O)C(O)CO)C(O)CNCC(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C12H27NO10/c14-3-7(18)11(22)9(20)5(16)1-13-2-6(17)10(21)12(23)8(19)4-15/h5-23H,1-4H2/t5-,6+,7-,8-,9+,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.935 kcal/mol

Physical Properties
Molecular Weight: 345.345 g/mol	logS: 2.66792	SlogP: -6.5522	Reactive groups: 0

Topological Properties
Globularity: 0.0304601	Sterimol/B1: 2.92836	Sterimol/B2: 3.26001	Sterimol/B3: 3.64004
Sterimol/B4: 3.91972	Sterimol/L: 21.4959

Surface and Volume Properties
Accessible surface: 598.994	Positive charged surface: 447.078	Negative charged surface: 151.916	Volume: 306.25
Hydrophobic surface: 224.755	Hydrophilic surface: 374.239

Pharmacophoric Properties
Hydrogen bond donors: 11	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 8

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02447716
NCID-ZINC05201838