MMsINC Database Search


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

MMsINC code: MMs02434087

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O=C(\C=C/c1ccccc1)CCCCCC

InChI:

InChI=1/C15H20O/c1-2-3-4-8-11-15(16)13-12-14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3368 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.46562	SlogP: 4.2393	Reactive groups: 1

Topological Properties
Globularity: 0.0427733	Sterimol/B1: 2.71392	Sterimol/B2: 3.36054	Sterimol/B3: 3.5438
Sterimol/B4: 5.98588	Sterimol/L: 15.8119

Surface and Volume Properties
Accessible surface: 496.956	Positive charged surface: 341.929	Negative charged surface: 155.027	Volume: 246.625
Hydrophobic surface: 460.115	Hydrophilic surface: 36.841

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.