MMsINC Database Search


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

MMsINC code: MMs00015264

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(C)c1cc2c(cc1)C(=O)CCC2

InChI:

InChI=1/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.284 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.32118	SlogP: 2.21417	Reactive groups: 0

Topological Properties
Globularity: 0.0406275	Sterimol/B1: 2.87828	Sterimol/B2: 2.97351	Sterimol/B3: 3.55453
Sterimol/B4: 4.68513	Sterimol/L: 12.1074

Surface and Volume Properties
Accessible surface: 373.105	Positive charged surface: 256.656	Negative charged surface: 116.449	Volume: 177.25
Hydrophobic surface: 323.769	Hydrophilic surface: 49.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.