MMsINC Database Search


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MMsINC code: MMs03194680

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(C)c1cc(ccc1)C(NC(=O)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-22-14-9-5-8-13(10-14)15(11-16(19)20)18-17(21)12-6-3-2-4-7-12/h2-10,15H,11H2,1H3,(H,18,21)(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6944 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.4875	SlogP: 1.4018	Reactive groups: 0

Topological Properties
Globularity: 0.10892	Sterimol/B1: 2.18484	Sterimol/B2: 2.68725	Sterimol/B3: 5.07243
Sterimol/B4: 9.10591	Sterimol/L: 14.9671

Surface and Volume Properties
Accessible surface: 547.458	Positive charged surface: 309.626	Negative charged surface: 237.832	Volume: 289
Hydrophobic surface: 417.232	Hydrophilic surface: 130.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03194679
PUBCHEM-ZINC05059714