MMsINC Database Search


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

MMsINC code: MMs00889408

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)CCCCC)C1=O

InChI:

InChI=1/C15H16O4/c1-2-3-4-8-11(16)13-14(17)10-7-5-6-9-12(10)19-15(13)18/h5-7,9,17H,2-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8667 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.54081	SlogP: 3.0241	Reactive groups: 1

Topological Properties
Globularity: 0.014243	Sterimol/B1: 2.37956	Sterimol/B2: 2.51177	Sterimol/B3: 3.6348
Sterimol/B4: 4.68997	Sterimol/L: 17.2582

Surface and Volume Properties
Accessible surface: 493.447	Positive charged surface: 319.033	Negative charged surface: 174.414	Volume: 250.625
Hydrophobic surface: 367.073	Hydrophilic surface: 126.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.