MMsINC Database Search


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MMsINC code: MMs02261199

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(C(=O)c1cc(n(c1C)-c1ccc(cc1)C(=O)[O-])C)CC

InChI:

InChI=1/C16H17NO4/c1-4-21-16(20)14-9-10(2)17(11(14)3)13-7-5-12(6-8-13)15(18)19/h5-9H,4H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4917 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.11154	SlogP: 1.63434	Reactive groups: 0

Topological Properties
Globularity: 0.0326255	Sterimol/B1: 2.77156	Sterimol/B2: 2.8665	Sterimol/B3: 4.55259
Sterimol/B4: 4.66565	Sterimol/L: 17.6365

Surface and Volume Properties
Accessible surface: 534.799	Positive charged surface: 299.897	Negative charged surface: 234.902	Volume: 278
Hydrophobic surface: 377.322	Hydrophilic surface: 157.477

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

search links for this molecule:

Parent related molecule:

MMs02261198
NCID-ZINC01610382