MMsINC Database Search


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MMsINC code: MMs00854227

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O1c2c(C3CCCCC13N1CCOCC1)cc(O)cc2

InChI:

InChI=1/C16H21NO3/c18-12-4-5-15-13(11-12)14-3-1-2-6-16(14,20-15)17-7-9-19-10-8-17/h4-5,11,14,18H,1-3,6-10H2/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.403 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.64644	SlogP: 2.4707	Reactive groups: 0

Topological Properties
Globularity: 0.245551	Sterimol/B1: 3.01025	Sterimol/B2: 4.87378	Sterimol/B3: 5.48758
Sterimol/B4: 5.70165	Sterimol/L: 11.6407

Surface and Volume Properties
Accessible surface: 476.328	Positive charged surface: 371.254	Negative charged surface: 105.075	Volume: 264.625
Hydrophobic surface: 404.608	Hydrophilic surface: 71.72

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

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.