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MMsINC code: MMs02616470

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc(ccc1)C)C(O)=O

InChI:

InChI=1/C15H21NO4/c1-10-6-5-7-11(8-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8898 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.12069	SlogP: 2.51539	Reactive groups: 0

Topological Properties
Globularity: 0.153032	Sterimol/B1: 2.14346	Sterimol/B2: 2.34761	Sterimol/B3: 5.23512
Sterimol/B4: 9.64788	Sterimol/L: 12.5106

Surface and Volume Properties
Accessible surface: 539.075	Positive charged surface: 337.709	Negative charged surface: 201.366	Volume: 278.375
Hydrophobic surface: 374.966	Hydrophilic surface: 164.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02616471
PEPTECH-ZINC02386872