MMsINC Database Search


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MMsINC code: MMs00504239

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

o1c(ccc1CC)CCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-2-11-7-8-12(21-11)9-10-15(18)17-14-6-4-3-5-13(14)16(19)20/h3-8H,2,9-10H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.967 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.79484	SlogP: 1.77674	Reactive groups: 0

Topological Properties
Globularity: 0.0441912	Sterimol/B1: 2.60601	Sterimol/B2: 3.39613	Sterimol/B3: 5.08696
Sterimol/B4: 5.86067	Sterimol/L: 17.7149

Surface and Volume Properties
Accessible surface: 547.371	Positive charged surface: 325.338	Negative charged surface: 222.033	Volume: 275.125
Hydrophobic surface: 407.285	Hydrophilic surface: 140.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00504238
CHEMBLOCK-ZINC00352123