MMsINC Database Search


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

MMsINC code: MMs02179844

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

OC(=O)c1ccc(cc1)C(CC(O)=O)C

InChI:

InChI=1/C11H12O4/c1-7(6-10(12)13)8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.166 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.78229	SlogP: 1.963	Reactive groups: 0

Topological Properties
Globularity: 0.105357	Sterimol/B1: 2.23209	Sterimol/B2: 3.51988	Sterimol/B3: 3.8815
Sterimol/B4: 4.9946	Sterimol/L: 13.8085

Surface and Volume Properties
Accessible surface: 412.208	Positive charged surface: 240.107	Negative charged surface: 172.101	Volume: 194.5
Hydrophobic surface: 205.62	Hydrophilic surface: 206.588

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

MMs02179845
MDPI-ZINC03846371