MMsINC Database Search


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MMsINC code: MMs02176263

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

OC(=O)CCc1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C12H14O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-3,8H,4-7H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3686 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.21046	SlogP: 1.72094	Reactive groups: 0

Topological Properties
Globularity: 0.0730079	Sterimol/B1: 2.24102	Sterimol/B2: 2.44087	Sterimol/B3: 3.68179
Sterimol/B4: 6.68213	Sterimol/L: 13.9484

Surface and Volume Properties
Accessible surface: 449.908	Positive charged surface: 273.003	Negative charged surface: 176.905	Volume: 212.75
Hydrophobic surface: 251.58	Hydrophilic surface: 198.328

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

Ions/Tautomers related molecules

MMs02176264
MDPI-ZINC02163727