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MMsINC code: MMs00885182

Type: Ionized
Formula: C₁₄H₂₄NO₄+

SMILES:

O(CC(O)C[NH+](CCO)CCO)c1ccccc1C

InChI:

InChI=1/C14H23NO4/c1-12-4-2-3-5-14(12)19-11-13(18)10-15(6-8-16)7-9-17/h2-5,13,16-18H,6-11H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5419 kcal/mol

Physical Properties
Molecular Weight: 270.349 g/mol	logS: -0.86161	SlogP: -1.39578	Reactive groups: 0

Topological Properties
Globularity: 0.0780562	Sterimol/B1: 2.22326	Sterimol/B2: 2.91174	Sterimol/B3: 4.34128
Sterimol/B4: 6.57093	Sterimol/L: 15.1863

Surface and Volume Properties
Accessible surface: 534.261	Positive charged surface: 419.403	Negative charged surface: 114.858	Volume: 279.625
Hydrophobic surface: 418.724	Hydrophilic surface: 115.537

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:

MMs00885181
CHEMDIV-ZINC02710201