MMsINC Database Search


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MMsINC code: MMs02413256

Type: Neutral
Formula: C₁₁H₂₁NO₅

SMILES:

O1C(O)(CN2CCCCC2)C(O)C(O)C1CO

InChI:

InChI=1/C11H21NO5/c13-6-8-9(14)10(15)11(16,17-8)7-12-4-2-1-3-5-12/h8-10,13-16H,1-7H2/t8-,9+,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3168 kcal/mol

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

Topological Properties
Globularity: 0.0948629	Sterimol/B1: 2.92264	Sterimol/B2: 3.62336	Sterimol/B3: 4.16096
Sterimol/B4: 5.64083	Sterimol/L: 12.3309

Surface and Volume Properties
Accessible surface: 459.806	Positive charged surface: 368.715	Negative charged surface: 91.0914	Volume: 230.25
Hydrophobic surface: 296.033	Hydrophilic surface: 163.773

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

MMs02413257
NCID-ZINC04896145