MMsINC Database Search


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MMsINC code: MMs00709638

Type: Ionized
Formula: C₁₃H₁₄O₄-2

SMILES:

O=C([O-])c1cc(cc(C(=O)[O-])c1CCCC)C

InChI:

InChI=1/C13H16O4/c1-3-4-5-9-10(12(14)15)6-8(2)7-11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0343 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -4.33808	SlogP: 0.06459	Reactive groups: 0

Topological Properties
Globularity: 0.0789971	Sterimol/B1: 2.11236	Sterimol/B2: 3.98406	Sterimol/B3: 5.25196
Sterimol/B4: 5.25325	Sterimol/L: 13.6732

Surface and Volume Properties
Accessible surface: 447.815	Positive charged surface: 238.723	Negative charged surface: 209.092	Volume: 226.25
Hydrophobic surface: 278.009	Hydrophilic surface: 169.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00709637
CHEMBRIDGE-ZINC02464511