MMsINC Database Search


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

MMsINC code: MMs02370239

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(C(=O)CCCCc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C17H20O2/c1-2-19-17(18)13-6-4-9-15-11-7-10-14-8-3-5-12-16(14)15/h3,5,7-8,10-12H,2,4,6,9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0954 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -4.94553	SlogP: 4.11567	Reactive groups: 1

Topological Properties
Globularity: 0.0416456	Sterimol/B1: 2.23174	Sterimol/B2: 4.18395	Sterimol/B3: 4.52166
Sterimol/B4: 5.24067	Sterimol/L: 17.3633

Surface and Volume Properties
Accessible surface: 532.856	Positive charged surface: 344.87	Negative charged surface: 180.298	Volume: 271
Hydrophobic surface: 468.203	Hydrophilic surface: 64.653

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.