MMsINC Database Search


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MMsINC code: MMs02275667

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

OC1(CC(=O)CCC1c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C13H14O4/c14-10-6-7-11(9-4-2-1-3-5-9)13(17,8-10)12(15)16/h1-5,11,17H,6-8H2,(H,15,16)/p-1/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1208 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -1.79402	SlogP: 0.0042	Reactive groups: 0

Topological Properties
Globularity: 0.22615	Sterimol/B1: 3.70074	Sterimol/B2: 3.87108	Sterimol/B3: 4.0103
Sterimol/B4: 4.54585	Sterimol/L: 12.5866

Surface and Volume Properties
Accessible surface: 416.738	Positive charged surface: 219.784	Negative charged surface: 196.954	Volume: 215.625
Hydrophobic surface: 288.346	Hydrophilic surface: 128.392

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

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:

MMs02275666
NCID-ZINC01630452