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MMsINC code: MMs00733832

Type: Ionized
Formula: C₁₄H₂₄NO₄+

SMILES:

O(CCC[NH2+]CC(O)C)c1c(OC)cccc1OC

InChI:

InChI=1/C14H23NO4/c1-11(16)10-15-8-5-9-19-14-12(17-2)6-4-7-13(14)18-3/h4,6-7,11,15-16H,5,8-10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.992 kcal/mol

Physical Properties
Molecular Weight: 270.349 g/mol	logS: -1.60501	SlogP: 0.4169	Reactive groups: 0

Topological Properties
Globularity: 0.0366133	Sterimol/B1: 2.31618	Sterimol/B2: 3.49327	Sterimol/B3: 5.75774
Sterimol/B4: 5.79479	Sterimol/L: 16.9395

Surface and Volume Properties
Accessible surface: 568.719	Positive charged surface: 473.949	Negative charged surface: 94.7694	Volume: 280
Hydrophobic surface: 468.49	Hydrophilic surface: 100.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00733831
CHEMBRIDGE-ZINC02880969