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MMsINC code: MMs01429575

Type: Ionized
Formula: C₁₅H₂₄NO₅+

SMILES:

O1c2cc(ccc2OC1)COCC(O)C[NH2+]C(CC)CO

InChI:

InChI=1/C15H23NO5/c1-2-12(7-17)16-6-13(18)9-19-8-11-3-4-14-15(5-11)21-10-20-14/h3-5,12-13,16-18H,2,6-10H2,1H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3926 kcal/mol

Physical Properties
Molecular Weight: 298.359 g/mol	logS: -1.32263	SlogP: -0.1065	Reactive groups: 0

Topological Properties
Globularity: 0.0338004	Sterimol/B1: 2.57175	Sterimol/B2: 3.4625	Sterimol/B3: 3.91606
Sterimol/B4: 5.13427	Sterimol/L: 18.1937

Surface and Volume Properties
Accessible surface: 578.167	Positive charged surface: 443.244	Negative charged surface: 134.924	Volume: 293.125
Hydrophobic surface: 408.316	Hydrophilic surface: 169.851

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:

MMs01429574
ENAMINE-ZINC03417067