MMsINC Database Search


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

MMsINC code: MMs01830025

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

O(C(=O)c1ccccc1C(OCC#C)=O)CC#C

InChI:

InChI=1/C14H10O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h1-2,5-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8321 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -3.98564	SlogP: 1.26662	Reactive groups: 0

Topological Properties
Globularity: 0.0450616	Sterimol/B1: 2.09364	Sterimol/B2: 2.09988	Sterimol/B3: 4.508
Sterimol/B4: 7.75762	Sterimol/L: 16.1832

Surface and Volume Properties
Accessible surface: 499.43	Positive charged surface: 233.144	Negative charged surface: 266.285	Volume: 235.625
Hydrophobic surface: 385.463	Hydrophilic surface: 113.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.