MMsINC Database Search


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

MMsINC code: MMs00005999

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C)c1ccc(cc1)C(O)(C1CC1)c1ccccc1

InChI:

InChI=1/C17H18O2/c1-19-16-11-9-15(10-12-16)17(18,14-7-8-14)13-5-3-2-4-6-13/h2-6,9-12,14,18H,7-8H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3963 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.60289	SlogP: 3.6526	Reactive groups: 0

Topological Properties
Globularity: 0.228773	Sterimol/B1: 2.95668	Sterimol/B2: 4.47002	Sterimol/B3: 4.49144
Sterimol/B4: 6.23415	Sterimol/L: 12.841

Surface and Volume Properties
Accessible surface: 495.774	Positive charged surface: 322.468	Negative charged surface: 173.307	Volume: 265.625
Hydrophobic surface: 434.852	Hydrophilic surface: 60.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.