MMsINC Database Search


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

MMsINC code: MMs03925305

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

OCc1c2CCc3cc(CCc(c1)cc2)ccc3

InChI:

InChI=1/C17H18O/c18-12-17-11-15-5-4-13-2-1-3-14(10-13)6-8-16(17)9-7-15/h1-3,7,9-11,18H,4-6,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.65 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -4.493	SlogP: 3.32898	Reactive groups: 0

Topological Properties
Globularity: 0.265586	Sterimol/B1: 2.66988	Sterimol/B2: 2.93326	Sterimol/B3: 4.55125
Sterimol/B4: 7.02393	Sterimol/L: 10.3552

Surface and Volume Properties
Accessible surface: 422.169	Positive charged surface: 279.907	Negative charged surface: 142.262	Volume: 244.75
Hydrophobic surface: 367.331	Hydrophilic surface: 54.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.