MMsINC Database Search


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

MMsINC code: MMs03507858

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1c2c(CCC2C)ccc1

InChI:

InChI=1/C10H12O/c1-7-5-6-8-3-2-4-9(11)10(7)8/h2-4,7,11H,5-6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6465 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.58572	SlogP: 2.44187	Reactive groups: 0

Topological Properties
Globularity: 0.162662	Sterimol/B1: 2.28767	Sterimol/B2: 3.13974	Sterimol/B3: 4.22967
Sterimol/B4: 5.2906	Sterimol/L: 9.66602

Surface and Volume Properties
Accessible surface: 338.219	Positive charged surface: 225.295	Negative charged surface: 112.925	Volume: 158
Hydrophobic surface: 275.706	Hydrophilic surface: 62.513

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

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.