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MMsINC code: MMs02861144

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C15H23NO4/c1-10(2)16-8-13(18)9-20-14-6-5-12(11(3)17)7-15(14)19-4/h5-7,10,13,16,18H,8-9H2,1-4H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8066 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -1.99234	SlogP: 0.6093	Reactive groups: 0

Topological Properties
Globularity: 0.0299319	Sterimol/B1: 2.27756	Sterimol/B2: 3.01662	Sterimol/B3: 4.46319
Sterimol/B4: 7.17292	Sterimol/L: 18.1546

Surface and Volume Properties
Accessible surface: 578.052	Positive charged surface: 432.229	Negative charged surface: 145.823	Volume: 290
Hydrophobic surface: 438.707	Hydrophilic surface: 139.345

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

search links for this molecule:

Parent related molecule:

MMs02861143
PUBCHEM-ZINC02035713