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MMsINC code: MMs01716878

Type: Ionized
Formula: C₁₆H₂₈NO₅+

SMILES:

O(C)c1cc(ccc1OC)COCC(O)C[NH2+]C(CC)CO

InChI:

InChI=1/C16H27NO5/c1-4-13(9-18)17-8-14(19)11-22-10-12-5-6-15(20-2)16(7-12)21-3/h5-7,13-14,17-19H,4,8-11H2,1-3H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9089 kcal/mol

Physical Properties
Molecular Weight: 314.402 g/mol	logS: -1.46829	SlogP: 0.182	Reactive groups: 0

Topological Properties
Globularity: 0.0577474	Sterimol/B1: 3.14975	Sterimol/B2: 4.07287	Sterimol/B3: 4.98895
Sterimol/B4: 5.75155	Sterimol/L: 19.3967

Surface and Volume Properties
Accessible surface: 626.878	Positive charged surface: 521.553	Negative charged surface: 105.325	Volume: 323.75
Hydrophobic surface: 493.322	Hydrophilic surface: 133.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs01716877
ENAMINE-ZINC06949337