MMsINC Database Search


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MMsINC code: MMs03129790

Type: Neutral
Formula: C₁₁H₂₁NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(OCC)=O)C1OCC

InChI:

InChI=1/C11H21NO7/c1-3-17-10-7(12-11(16)18-4-2)9(15)8(14)6(5-13)19-10/h6-10,13-15H,3-5H2,1-2H3,(H,12,16)/t6-,7+,8+,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5014 kcal/mol

Physical Properties
Molecular Weight: 279.289 g/mol	logS: -0.20158	SlogP: -1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.191974	Sterimol/B1: 2.06005	Sterimol/B2: 3.50038	Sterimol/B3: 4.20003
Sterimol/B4: 8.87031	Sterimol/L: 13.7383

Surface and Volume Properties
Accessible surface: 526.328	Positive charged surface: 416.683	Negative charged surface: 109.645	Volume: 253.625
Hydrophobic surface: 313.04	Hydrophilic surface: 213.288

Pharmacophoric Properties
Hydrogen bond donors: 4	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.