MMsINC Database Search


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

MMsINC code: MMs01738830

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C)c1ccc(cc1O)CCC

InChI:

InChI=1/C10H14O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h5-7,11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2143 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.57767	SlogP: 2.35327	Reactive groups: 0

Topological Properties
Globularity: 0.0519579	Sterimol/B1: 2.45406	Sterimol/B2: 3.10673	Sterimol/B3: 3.20269
Sterimol/B4: 4.80174	Sterimol/L: 13.0792

Surface and Volume Properties
Accessible surface: 387.744	Positive charged surface: 282.95	Negative charged surface: 104.794	Volume: 174.875
Hydrophobic surface: 307.221	Hydrophilic surface: 80.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.