MMsINC Database Search


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MMsINC code: MMs00766139

Type: Ionized
Formula: C₁₆H₂₀NO₄-

SMILES:

O(C)c1ccc(cc1NC(=O)C1CCCCC1C(=O)[O-])C

InChI:

InChI=1/C16H21NO4/c1-10-7-8-14(21-2)13(9-10)17-15(18)11-5-3-4-6-12(11)16(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4037 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.46334	SlogP: 1.49842	Reactive groups: 0

Topological Properties
Globularity: 0.0511209	Sterimol/B1: 2.11719	Sterimol/B2: 2.71296	Sterimol/B3: 3.70918
Sterimol/B4: 7.98323	Sterimol/L: 14.5867

Surface and Volume Properties
Accessible surface: 511.32	Positive charged surface: 350.115	Negative charged surface: 161.205	Volume: 282.75
Hydrophobic surface: 428.247	Hydrophilic surface: 83.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00766138
CHEMBRIDGE-ZINC04197475