MMsINC Database Search


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

MMsINC code: MMs02253445

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

OC(=O)C(CC(O)=O)C\C=C\c1ccccc1

InChI:

InChI=1/C13H14O4/c14-12(15)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,14,15)(H,16,17)/b7-4+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.552 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.00316	SlogP: 2.2654	Reactive groups: 0

Topological Properties
Globularity: 0.04701	Sterimol/B1: 2.85034	Sterimol/B2: 3.75702	Sterimol/B3: 3.88689
Sterimol/B4: 4.45386	Sterimol/L: 15.229

Surface and Volume Properties
Accessible surface: 465.68	Positive charged surface: 269.121	Negative charged surface: 196.558	Volume: 221.75
Hydrophobic surface: 300.008	Hydrophilic surface: 165.672

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02253446
NCID-ZINC01600266