MMsINC Database Search


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MMsINC code: MMs02242757

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CCCC

InChI:

InChI=1/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1338 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -3.04066	SlogP: 1.007	Reactive groups: 0

Topological Properties
Globularity: 0.0711344	Sterimol/B1: 2.40366	Sterimol/B2: 4.07052	Sterimol/B3: 4.88643
Sterimol/B4: 5.2713	Sterimol/L: 14.4321

Surface and Volume Properties
Accessible surface: 450.944	Positive charged surface: 260.198	Negative charged surface: 190.746	Volume: 211.5
Hydrophobic surface: 320.692	Hydrophilic surface: 130.252

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:

MMs02242756
NCID-ZINC01586773