MMsINC Database Search


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

MMsINC code: MMs02178234

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

O(C(=O)C#Cc1cc(ccc1)C#CC(OC)=O)C

InChI:

InChI=1/C14H10O4/c1-17-13(15)8-6-11-4-3-5-12(10-11)7-9-14(16)18-2/h3-5,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4404 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -4.00482	SlogP: 0.735616	Reactive groups: 0

Topological Properties
Globularity: 0.00544932	Sterimol/B1: 2.37471	Sterimol/B2: 2.37578	Sterimol/B3: 2.57475
Sterimol/B4: 8.05654	Sterimol/L: 17.6111

Surface and Volume Properties
Accessible surface: 524.87	Positive charged surface: 301.112	Negative charged surface: 223.758	Volume: 234.375
Hydrophobic surface: 415.381	Hydrophilic surface: 109.489

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.