MMsINC Database Search


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MMsINC code: MMs02393522

Type: Neutral
Formula: C₁₁H₂₁NO₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1N1CCCCC1

InChI:

InChI=1/C11H21NO5/c13-6-7-8(14)9(15)10(16)11(17-7)12-4-2-1-3-5-12/h7-11,13-16H,1-6H2/t7-,8+,9+,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4513 kcal/mol

Physical Properties
Molecular Weight: 247.291 g/mol	logS: 0.39537	SlogP: -1.7278	Reactive groups: 0

Topological Properties
Globularity: 0.172647	Sterimol/B1: 2.93408	Sterimol/B2: 4.06697	Sterimol/B3: 4.65358
Sterimol/B4: 5.19507	Sterimol/L: 11.3286

Surface and Volume Properties
Accessible surface: 436.777	Positive charged surface: 353.212	Negative charged surface: 83.5645	Volume: 231.75
Hydrophobic surface: 269.822	Hydrophilic surface: 166.955

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.