MMsINC Database Search


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MMsINC code: MMs02344315

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)=82.4699 kcal/mol

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

Topological Properties
Globularity: 0.100878	Sterimol/B1: 2.68981	Sterimol/B2: 4.00659	Sterimol/B3: 4.05473
Sterimol/B4: 5.23978	Sterimol/L: 12.3731

Surface and Volume Properties
Accessible surface: 455.096	Positive charged surface: 375.109	Negative charged surface: 79.9866	Volume: 231.375
Hydrophobic surface: 303.574	Hydrophilic surface: 151.522

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

MMs02344316
NCID-ZINC01719118