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MMsINC code: MMs01672351

Type: Ionized
Formula: C₁₇H₂₈NO₄+

SMILES:

O(CC(O)C[NH2+]C(CC)CO)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C17H27NO4/c1-4-6-13-7-8-16(17(9-13)21-3)22-12-15(20)10-18-14(5-2)11-19/h4,6-9,14-15,18-20H,5,10-12H2,1-3H3/p+1/b6-4+/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2704 kcal/mol

Physical Properties
Molecular Weight: 310.414 g/mol	logS: -2.77918	SlogP: 0.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0316988	Sterimol/B1: 2.09167	Sterimol/B2: 3.09893	Sterimol/B3: 3.49456
Sterimol/B4: 8.32655	Sterimol/L: 19.1015

Surface and Volume Properties
Accessible surface: 633.142	Positive charged surface: 493.907	Negative charged surface: 139.236	Volume: 326.625
Hydrophobic surface: 509.619	Hydrophilic surface: 123.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01672350
ENAMINE-ZINC06552535