MMsINC Database Search


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MMsINC code: MMs03360303

Type: Neutral
Formula: C₁₁H₂₁NO₅

SMILES:

O1CC(O)C(O)C(O)C1(O)CN1CCCCC1

InChI:

InChI=1/C11H21NO5/c13-8-6-17-11(16,10(15)9(8)14)7-12-4-2-1-3-5-12/h8-10,13-16H,1-7H2/t8-,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2605 kcal/mol

Physical Properties
Molecular Weight: 247.291 g/mol	logS: 0.22014	SlogP: -1.7262	Reactive groups: 0

Topological Properties
Globularity: 0.0936689	Sterimol/B1: 3.13662	Sterimol/B2: 3.4608	Sterimol/B3: 3.57244
Sterimol/B4: 4.94082	Sterimol/L: 13.2536

Surface and Volume Properties
Accessible surface: 449.239	Positive charged surface: 368.948	Negative charged surface: 80.2904	Volume: 230.625
Hydrophobic surface: 296.653	Hydrophilic surface: 152.586

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03360304
PUBCHEM-ZINC05725583