MMsINC Database Search


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MMsINC code: MMs02467665

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

O1CC(O)C(O)C(O)C1(O)CN1CCOCC1

InChI:

InChI=1/C10H19NO6/c12-7-5-17-10(15,9(14)8(7)13)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/t7-,8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.286 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.68281	SlogP: -2.8799	Reactive groups: 0

Topological Properties
Globularity: 0.120444	Sterimol/B1: 2.718	Sterimol/B2: 3.31738	Sterimol/B3: 3.49054
Sterimol/B4: 5.20656	Sterimol/L: 12.8169

Surface and Volume Properties
Accessible surface: 432.143	Positive charged surface: 370.674	Negative charged surface: 61.4692	Volume: 221.75
Hydrophobic surface: 272.16	Hydrophilic surface: 159.983

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02467666
NCID-ZINC05496248