MMsINC Database Search


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

MMsINC code: MMs02181324

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C1c2c(C1)c(C)c(cc2C)C

InChI:

InChI=1/C11H12O/c1-6-4-7(2)11-9(8(6)3)5-10(11)12/h4H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6934 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -3.29542	SlogP: 2.35063	Reactive groups: 0

Topological Properties
Globularity: 0.0574882	Sterimol/B1: 2.51226	Sterimol/B2: 2.51993	Sterimol/B3: 2.52673
Sterimol/B4: 6.20988	Sterimol/L: 9.67537

Surface and Volume Properties
Accessible surface: 367.203	Positive charged surface: 191.413	Negative charged surface: 134.603	Volume: 171.25
Hydrophobic surface: 316.212	Hydrophilic surface: 50.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.