MMsINC Database Search


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MMsINC code: MMs02140730

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(CC(=O)NC1Cc2c(C1)cccc2)CC(=O)[O-]

InChI:

InChI=1/C13H15NO4/c15-12(7-18-8-13(16)17)14-11-5-9-3-1-2-4-10(9)6-11/h1-4,11H,5-8H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1953 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.17528	SlogP: -0.96356	Reactive groups: 0

Topological Properties
Globularity: 0.0281504	Sterimol/B1: 2.79139	Sterimol/B2: 3.26018	Sterimol/B3: 3.51664
Sterimol/B4: 4.40829	Sterimol/L: 16.793

Surface and Volume Properties
Accessible surface: 489.199	Positive charged surface: 289.442	Negative charged surface: 199.757	Volume: 231.75
Hydrophobic surface: 330.33	Hydrophilic surface: 158.869

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

MMs02140729
MAYBRIDGE-ZINC00146586