MMsINC Database Search


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

MMsINC code: MMs02792097

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=Cc1cc(ccc1)-c1ccc(cc1)CCC

InChI:

InChI=1/C16H16O/c1-2-4-13-7-9-15(10-8-13)16-6-3-5-14(11-16)12-17/h3,5-12H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5492 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -5.32173	SlogP: 4.11857	Reactive groups: 1

Topological Properties
Globularity: 0.0239438	Sterimol/B1: 2.46724	Sterimol/B2: 3.27159	Sterimol/B3: 4.07886
Sterimol/B4: 4.44954	Sterimol/L: 15.806

Surface and Volume Properties
Accessible surface: 473.811	Positive charged surface: 272.41	Negative charged surface: 191.044	Volume: 239.875
Hydrophobic surface: 388.453	Hydrophilic surface: 85.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.