MMsINC Database Search


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

MMsINC code: MMs00056243

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1c2c(CC1C)cc(cc2)C(=O)C

InChI:

InChI=1/C11H12O2/c1-7-5-10-6-9(8(2)12)3-4-11(10)13-7/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8088 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.25861	SlogP: 2.21257	Reactive groups: 0

Topological Properties
Globularity: 0.0738269	Sterimol/B1: 2.12355	Sterimol/B2: 3.93346	Sterimol/B3: 4.09515
Sterimol/B4: 4.10787	Sterimol/L: 12.0713

Surface and Volume Properties
Accessible surface: 381.181	Positive charged surface: 235.95	Negative charged surface: 145.231	Volume: 178.875
Hydrophobic surface: 300.326	Hydrophilic surface: 80.855

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.