MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03731389

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

O(C(=O)CCCC(O)=O)C\C=C/c1ccccc1

InChI:

InChI=1/C14H16O4/c15-13(16)9-4-10-14(17)18-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2,(H,15,16)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.181 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.23388	SlogP: 2.4979	Reactive groups: 1

Topological Properties
Globularity: 0.0512404	Sterimol/B1: 2.51945	Sterimol/B2: 3.26176	Sterimol/B3: 3.33134
Sterimol/B4: 6.90634	Sterimol/L: 16.1475

Surface and Volume Properties
Accessible surface: 512.215	Positive charged surface: 310.424	Negative charged surface: 201.791	Volume: 241.875
Hydrophobic surface: 354.706	Hydrophilic surface: 157.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03731390
PUBCHEM-ZINC06440844