MMsINC Database Search


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MMsINC code: MMs02110148

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(CC(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C16H23NO4/c1-5-11-6-8-12(9-7-11)13(10-14(18)19)17-15(20)21-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.24446 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.71681	SlogP: 2.05027	Reactive groups: 0

Topological Properties
Globularity: 0.0835603	Sterimol/B1: 3.43096	Sterimol/B2: 3.54997	Sterimol/B3: 3.96452
Sterimol/B4: 6.76559	Sterimol/L: 16.5326

Surface and Volume Properties
Accessible surface: 574.283	Positive charged surface: 359.461	Negative charged surface: 214.822	Volume: 296
Hydrophobic surface: 380.438	Hydrophilic surface: 193.845

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:

MMs02110147
KEYORGANICS-ZINC02389141