MMsINC Database Search


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

MMsINC code: MMs02278563

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

OC12C(C3=C(CCCCC3)C1=O)CCCC2

InChI:

InChI=1/C14H20O2/c15-13-11-7-3-1-2-6-10(11)12-8-4-5-9-14(12,13)16/h12,16H,1-9H2/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5634 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.19083	SlogP: 2.7511	Reactive groups: 1

Topological Properties
Globularity: 0.137006	Sterimol/B1: 2.87804	Sterimol/B2: 3.49903	Sterimol/B3: 3.59277
Sterimol/B4: 5.30233	Sterimol/L: 11.7903

Surface and Volume Properties
Accessible surface: 415.631	Positive charged surface: 303.237	Negative charged surface: 112.394	Volume: 225.5
Hydrophobic surface: 349.085	Hydrophilic surface: 66.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.