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MMsINC code: MMs01284437

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C15H23NO4/c1-4-7-16-9-13(17)11-20-10-12-5-6-14(18-2)15(8-12)19-3/h4-6,8,13,16-17H,1,7,9-11H2,2-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2246 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -1.63808	SlogP: 0.5971	Reactive groups: 0

Topological Properties
Globularity: 0.0611782	Sterimol/B1: 2.38582	Sterimol/B2: 4.42269	Sterimol/B3: 5.26317
Sterimol/B4: 5.54849	Sterimol/L: 17.8934

Surface and Volume Properties
Accessible surface: 594.086	Positive charged surface: 475.656	Negative charged surface: 118.429	Volume: 293.5
Hydrophobic surface: 463.314	Hydrophilic surface: 130.772

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:

MMs01284436
ENAMINE-ZINC02664580