MMsINC Database Search


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

MMsINC code: MMs00280060

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2cc(OCC#C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C15H12O3/c1-2-8-17-10-6-7-12-11-4-3-5-13(11)15(16)18-14(12)9-10/h1,6-7,9H,3-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7952 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.50056	SlogP: 2.55511	Reactive groups: 0

Topological Properties
Globularity: 0.0172449	Sterimol/B1: 2.67909	Sterimol/B2: 2.80305	Sterimol/B3: 3.8684
Sterimol/B4: 4.7195	Sterimol/L: 15.886

Surface and Volume Properties
Accessible surface: 467.167	Positive charged surface: 250.786	Negative charged surface: 216.382	Volume: 231.875
Hydrophobic surface: 369.22	Hydrophilic surface: 97.947

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.