MMsINC Database Search


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MMsINC code: MMs00483084

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(C)(C)C)C(=O)N(C(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7402 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.54078	SlogP: 2.54917	Reactive groups: 0

Topological Properties
Globularity: 0.225175	Sterimol/B1: 2.18267	Sterimol/B2: 4.66579	Sterimol/B3: 5.13973
Sterimol/B4: 6.92986	Sterimol/L: 11.6607

Surface and Volume Properties
Accessible surface: 500.875	Positive charged surface: 331.337	Negative charged surface: 169.538	Volume: 276.125
Hydrophobic surface: 354.72	Hydrophilic surface: 146.155

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00483085
BACHEM-ZINC02391122