MMsINC Database Search


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MMsINC code: MMs03818614

Type: Neutral
Formula: C₁₀H₁₇NO₇

SMILES:

O1CC(O)C(O)C(O)C1OC1CCNC(=O)C1O

InChI:

InChI=1/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5+,6-,7+,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5814 kcal/mol

Physical Properties
Molecular Weight: 263.246 g/mol	logS: 0.38159	SlogP: -3.3086	Reactive groups: 0

Topological Properties
Globularity: 0.115058	Sterimol/B1: 2.51916	Sterimol/B2: 3.34596	Sterimol/B3: 3.77866
Sterimol/B4: 5.60943	Sterimol/L: 12.9898

Surface and Volume Properties
Accessible surface: 452.064	Positive charged surface: 357.49	Negative charged surface: 94.5735	Volume: 222.5
Hydrophobic surface: 216.004	Hydrophilic surface: 236.06

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.