MMsINC Database Search


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MMsINC code: MMs00482714

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C(C)(C)C)CC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C15H21NO5/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(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)=43.6354 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.72794	SlogP: 2.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0808024	Sterimol/B1: 3.43098	Sterimol/B2: 3.97977	Sterimol/B3: 4.08872
Sterimol/B4: 5.37208	Sterimol/L: 16.3899

Surface and Volume Properties
Accessible surface: 583.346	Positive charged surface: 359.105	Negative charged surface: 224.24	Volume: 287.625
Hydrophobic surface: 387.563	Hydrophilic surface: 195.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00482715
BACHEM-ZINC02049224