MMsINC Database Search


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

MMsINC code: MMs03444728

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

Oc1cc(ccc1)C(CC)C

InChI:

InChI=1/C10H14O/c1-3-8(2)9-5-4-6-10(11)7-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2686 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -3.04251	SlogP: 2.9057	Reactive groups: 0

Topological Properties
Globularity: 0.155959	Sterimol/B1: 2.47268	Sterimol/B2: 2.99687	Sterimol/B3: 4.53001
Sterimol/B4: 4.63805	Sterimol/L: 10.9274

Surface and Volume Properties
Accessible surface: 359.663	Positive charged surface: 236.344	Negative charged surface: 123.319	Volume: 168.125
Hydrophobic surface: 268.503	Hydrophilic surface: 91.16

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.