MMsINC Database Search


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MMsINC code: MMs03235255

Type: Neutral
Formula: C₁₁H₂₁NO₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1NC(OCCCC)=O

InChI:

InChI=1/C11H21NO7/c1-2-3-4-18-11(17)12-10-9(16)8(15)7(14)6(5-13)19-10/h6-10,13-16H,2-5H2,1H3,(H,12,17)/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)=40.8824 kcal/mol

Physical Properties
Molecular Weight: 279.289 g/mol	logS: -0.24618	SlogP: -1.6874	Reactive groups: 0

Topological Properties
Globularity: 0.0682756	Sterimol/B1: 2.46557	Sterimol/B2: 4.49709	Sterimol/B3: 4.89532
Sterimol/B4: 5.4822	Sterimol/L: 15.9986

Surface and Volume Properties
Accessible surface: 521.031	Positive charged surface: 395.614	Negative charged surface: 125.417	Volume: 251.375
Hydrophobic surface: 272.552	Hydrophilic surface: 248.479

Pharmacophoric Properties
Hydrogen bond donors: 5	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.