MMsINC Database Search


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

MMsINC code: MMs02181620

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

OC(=O)C1(Cc2c1cccc2)C

InChI:

InChI=1/C10H10O2/c1-10(9(11)12)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H,11,12)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3817 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.67595	SlogP: 1.58497	Reactive groups: 0

Topological Properties
Globularity: 0.233289	Sterimol/B1: 2.27182	Sterimol/B2: 3.67287	Sterimol/B3: 4.00311
Sterimol/B4: 5.23085	Sterimol/L: 9.97075

Surface and Volume Properties
Accessible surface: 350.901	Positive charged surface: 187.055	Negative charged surface: 134.212	Volume: 161.125
Hydrophobic surface: 248.658	Hydrophilic surface: 102.243

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

MMs02181621
MDPI-ZINC03848170