MMsINC Database Search


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MMsINC code: MMs03373746

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(CC(O)CN(O)C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H21NO3/c1-12(2)17(19)10-14(18)11-20-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,18-19H,10-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1952 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.33535	SlogP: 2.6791	Reactive groups: 0

Topological Properties
Globularity: 0.0409106	Sterimol/B1: 2.35797	Sterimol/B2: 3.94636	Sterimol/B3: 4.77859
Sterimol/B4: 5.88174	Sterimol/L: 16.9127

Surface and Volume Properties
Accessible surface: 540.149	Positive charged surface: 341.457	Negative charged surface: 188.59	Volume: 280.125
Hydrophobic surface: 432.375	Hydrophilic surface: 107.774

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.