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MMsINC code: MMs01079251

Type: Neutral
Formula: C₁₃H₂₁NO₄

SMILES:

O(CC(O)CN(CCO)CCO)c1ccccc1

InChI:

InChI=1/C13H21NO4/c15-8-6-14(7-9-16)10-12(17)11-18-13-4-2-1-3-5-13/h1-5,12,15-17H,6-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.477 kcal/mol

Physical Properties
Molecular Weight: 255.314 g/mol	logS: -0.72553	SlogP: -0.2871	Reactive groups: 0

Topological Properties
Globularity: 0.0867342	Sterimol/B1: 3.46174	Sterimol/B2: 3.95573	Sterimol/B3: 4.33446
Sterimol/B4: 4.42816	Sterimol/L: 15.8847

Surface and Volume Properties
Accessible surface: 516.135	Positive charged surface: 380.223	Negative charged surface: 135.912	Volume: 253.875
Hydrophobic surface: 382.843	Hydrophilic surface: 133.292

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01079252
CHEMSTAR-ZINC01802655