MMsINC Database Search


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MMsINC code: MMs02616277

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc(ccc1)C)CC(=O)[O-]

InChI:

InChI=1/C16H23NO4/c1-11-6-5-7-12(8-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2903 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.26306	SlogP: 1.57079	Reactive groups: 0

Topological Properties
Globularity: 0.195218	Sterimol/B1: 2.18021	Sterimol/B2: 2.18634	Sterimol/B3: 5.18775
Sterimol/B4: 9.14054	Sterimol/L: 13.1195

Surface and Volume Properties
Accessible surface: 533.901	Positive charged surface: 332.515	Negative charged surface: 201.386	Volume: 296.5
Hydrophobic surface: 370.966	Hydrophilic surface: 162.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02616276
PEPTECH-ZINC02385822