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MMsINC code: MMs00845187

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O1CCN(CC1)CC(O)COc1cc(OC)ccc1

InChI:

InChI=1/C14H21NO4/c1-17-13-3-2-4-14(9-13)19-11-12(16)10-15-5-7-18-8-6-15/h2-4,9,12,16H,5-8,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3629 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -1.47247	SlogP: 0.7671	Reactive groups: 0

Topological Properties
Globularity: 0.0329406	Sterimol/B1: 3.01269	Sterimol/B2: 3.3168	Sterimol/B3: 3.63921
Sterimol/B4: 5.02136	Sterimol/L: 17.7558

Surface and Volume Properties
Accessible surface: 532.364	Positive charged surface: 420.131	Negative charged surface: 112.233	Volume: 263.875
Hydrophobic surface: 458.991	Hydrophilic surface: 73.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00845188
CHEMDIV-ZINC00240294