MMsINC Database Search


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

MMsINC code: MMs02253605

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C(CCC=C)c1ccccc1

InChI:

InChI=1/C11H12O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4016 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.57676	SlogP: 2.8355	Reactive groups: 0

Topological Properties
Globularity: 0.0310738	Sterimol/B1: 2.24436	Sterimol/B2: 3.1977	Sterimol/B3: 3.72079
Sterimol/B4: 4.10102	Sterimol/L: 13.3815

Surface and Volume Properties
Accessible surface: 385.224	Positive charged surface: 220.15	Negative charged surface: 165.073	Volume: 177
Hydrophobic surface: 301.175	Hydrophilic surface: 84.049

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.