MMsINC Database Search


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

MMsINC code: MMs02544027

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C)c1c(cc(cc1C)C)C(=O)C

InChI:

InChI=1/C11H14O2/c1-7-5-8(2)11(13-4)10(6-7)9(3)12/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1776 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.38192	SlogP: 2.51464	Reactive groups: 0

Topological Properties
Globularity: 0.0800856	Sterimol/B1: 2.38326	Sterimol/B2: 2.38619	Sterimol/B3: 2.88103
Sterimol/B4: 7.28472	Sterimol/L: 9.89704

Surface and Volume Properties
Accessible surface: 387.773	Positive charged surface: 256.986	Negative charged surface: 130.787	Volume: 188.875
Hydrophobic surface: 353.817	Hydrophilic surface: 33.956

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.