MMsINC Database Search


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

MMsINC code: MMs02542807

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1c(C=O)c(ccc1C)C

InChI:

InChI=1/C9H10O2/c1-6-3-4-7(2)9(11)8(6)5-10/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9969 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.66343	SlogP: 1.82154	Reactive groups: 1

Topological Properties
Globularity: 0.0367443	Sterimol/B1: 2.41148	Sterimol/B2: 2.50486	Sterimol/B3: 3.45682
Sterimol/B4: 5.44535	Sterimol/L: 9.71357

Surface and Volume Properties
Accessible surface: 336.806	Positive charged surface: 212.108	Negative charged surface: 124.698	Volume: 153.125
Hydrophobic surface: 248.027	Hydrophilic surface: 88.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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.