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MMsINC code: MMs00709343

Type: Ionized
Formula: C₁₅H₂₆NO₄+

SMILES:

O(CC(O)C[NH+](CCO)CCO)c1ccc(cc1C)C

InChI:

InChI=1/C15H25NO4/c1-12-3-4-15(13(2)9-12)20-11-14(19)10-16(5-7-17)6-8-18/h3-4,9,14,17-19H,5-8,10-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7373 kcal/mol

Physical Properties
Molecular Weight: 284.376 g/mol	logS: -1.33553	SlogP: -1.08736	Reactive groups: 0

Topological Properties
Globularity: 0.0499289	Sterimol/B1: 3.08707	Sterimol/B2: 3.66035	Sterimol/B3: 3.91696
Sterimol/B4: 5.41852	Sterimol/L: 17.7071

Surface and Volume Properties
Accessible surface: 552.624	Positive charged surface: 427.983	Negative charged surface: 124.642	Volume: 297.5
Hydrophobic surface: 447.116	Hydrophilic surface: 105.508

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00709342
CHEMBRIDGE-ZINC02451841