MMsINC Database Search


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MMsINC code: MMs00848284

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(C(=O)c1cc(n(CC(=O)[O-])c1C)-c1ccccc1)CC

InChI:

InChI=1/C16H17NO4/c1-3-21-16(20)13-9-14(12-7-5-4-6-8-12)17(11(13)2)10-15(18)19/h4-9H,3,10H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2295 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.39591	SlogP: 1.65652	Reactive groups: 0

Topological Properties
Globularity: 0.0831038	Sterimol/B1: 2.57688	Sterimol/B2: 3.28209	Sterimol/B3: 3.81738
Sterimol/B4: 8.2678	Sterimol/L: 14.3737

Surface and Volume Properties
Accessible surface: 529.854	Positive charged surface: 305.896	Negative charged surface: 223.958	Volume: 274.5
Hydrophobic surface: 397.423	Hydrophilic surface: 132.431

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

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:

MMs00848283
CHEMDIV-ZINC00266267