MMsINC Database Search


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MMsINC code: MMs02401220

Type: Neutral
Formula: C₁₂H₂₃NO₅

SMILES:

O1C(OCC1C(N)C(O)C1OC(OC1)(C)C)(C)C

InChI:

InChI=1/C12H23NO5/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/h7-10,14H,5-6,13H2,1-4H3/t7-,8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.391 kcal/mol

Physical Properties
Molecular Weight: 261.318 g/mol	logS: -1.36836	SlogP: -0.0224	Reactive groups: 0

Topological Properties
Globularity: 0.142512	Sterimol/B1: 2.30881	Sterimol/B2: 2.87168	Sterimol/B3: 4.88265
Sterimol/B4: 6.44464	Sterimol/L: 14.0515

Surface and Volume Properties
Accessible surface: 491.287	Positive charged surface: 368.003	Negative charged surface: 123.284	Volume: 253.75
Hydrophobic surface: 322.702	Hydrophilic surface: 168.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.