MMsINC Database Search


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

MMsINC code: MMs00881381

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

OC(C#CC#CC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H14O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12,17-20H/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8684 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -4.57774	SlogP: 2.65142	Reactive groups: 0

Topological Properties
Globularity: 0.0797694	Sterimol/B1: 3.23569	Sterimol/B2: 3.60796	Sterimol/B3: 3.62041
Sterimol/B4: 5.34655	Sterimol/L: 16.9105

Surface and Volume Properties
Accessible surface: 558.301	Positive charged surface: 263.04	Negative charged surface: 244.653	Volume: 273.375
Hydrophobic surface: 448.389	Hydrophilic surface: 109.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.