MMsINC Database Search


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

MMsINC code: MMs01328123

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

Oc1ccc(cc1)C1(CC(CCC1)C)c1ccc(O)cc1

InChI:

InChI=1/C19H22O2/c1-14-3-2-12-19(13-14,15-4-8-17(20)9-5-15)16-6-10-18(21)11-7-16/h4-11,14,20-21H,2-3,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.667 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -5.76664	SlogP: 4.594	Reactive groups: 0

Topological Properties
Globularity: 0.31784	Sterimol/B1: 2.46929	Sterimol/B2: 2.73362	Sterimol/B3: 5.84997
Sterimol/B4: 9.1993	Sterimol/L: 12.6502

Surface and Volume Properties
Accessible surface: 512.823	Positive charged surface: 339.623	Negative charged surface: 173.201	Volume: 287.375
Hydrophobic surface: 388.413	Hydrophilic surface: 124.41

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: no related molecules available.