MMsINC Database Search


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MMsINC code: MMs02456905

Type: Neutral
Formula: C₁₁H₂₁NO₆

SMILES:

O1C(CO)C(OC)C(OC)C(NC(=O)C)C1OC

InChI:

InChI=1/C11H21NO6/c1-6(14)12-8-10(16-3)9(15-2)7(5-13)18-11(8)17-4/h7-11,13H,5H2,1-4H3,(H,12,14)/t7-,8-,9+,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2013 kcal/mol

Physical Properties
Molecular Weight: 263.29 g/mol	logS: -0.16806	SlogP: -1.1153	Reactive groups: 0

Topological Properties
Globularity: 0.257699	Sterimol/B1: 3.96519	Sterimol/B2: 4.21491	Sterimol/B3: 5.16808
Sterimol/B4: 6.31024	Sterimol/L: 12.1575

Surface and Volume Properties
Accessible surface: 499.207	Positive charged surface: 423.065	Negative charged surface: 76.1425	Volume: 250.25
Hydrophobic surface: 398.992	Hydrophilic surface: 100.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.