MMsINC Database Search


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

MMsINC code: MMs02291135

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

OC(=O)c1ccc(cc1)CCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H14O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1109 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.81498	SlogP: 2.86814	Reactive groups: 0

Topological Properties
Globularity: 0.0158621	Sterimol/B1: 2.36379	Sterimol/B2: 2.42905	Sterimol/B3: 3.08283
Sterimol/B4: 4.8309	Sterimol/L: 17.9573

Surface and Volume Properties
Accessible surface: 502.351	Positive charged surface: 276.052	Negative charged surface: 226.298	Volume: 255.25
Hydrophobic surface: 312.599	Hydrophilic surface: 189.752

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

MMs02291136
NCID-ZINC01651850