MMsINC Database Search


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

MMsINC code: MMs01875780

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OC(=O)C(Cc1ccccc1)CC(=C)c1ccccc1

InChI:

InChI=1/C18H18O2/c1-14(16-10-6-3-7-11-16)12-17(18(19)20)13-15-8-4-2-5-9-15/h2-11,17H,1,12-13H2,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.092 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -3.95477	SlogP: 4.03337	Reactive groups: 0

Topological Properties
Globularity: 0.0929113	Sterimol/B1: 2.35998	Sterimol/B2: 2.91013	Sterimol/B3: 4.32399
Sterimol/B4: 7.12186	Sterimol/L: 14.6614

Surface and Volume Properties
Accessible surface: 509.743	Positive charged surface: 294.015	Negative charged surface: 215.728	Volume: 276
Hydrophobic surface: 431.37	Hydrophilic surface: 78.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01875781
IBS-ZINC04029160