MMsINC Database Search


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

MMsINC code: MMs03027406

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

Oc1cc(O)ccc1CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3106 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.36711	SlogP: 2.44037	Reactive groups: 0

Topological Properties
Globularity: 0.102423	Sterimol/B1: 2.16574	Sterimol/B2: 3.57747	Sterimol/B3: 4.12297
Sterimol/B4: 4.24892	Sterimol/L: 12.9773

Surface and Volume Properties
Accessible surface: 387.135	Positive charged surface: 262.423	Negative charged surface: 124.713	Volume: 175.75
Hydrophobic surface: 273.03	Hydrophilic surface: 114.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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.