MMsINC Database Search


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

MMsINC code: MMs02902505

Type: Neutral
Formula: C₉H₈O

SMILES:

Oc1c2CC=Cc2ccc1

InChI:

InChI=1/C9H8O/c10-9-6-2-4-7-3-1-5-8(7)9/h1-4,6,10H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2356 kcal/mol

Physical Properties
Molecular Weight: 132.162 g/mol	logS: -1.68618	SlogP: 1.96147	Reactive groups: 0

Topological Properties
Globularity: 0.0315633	Sterimol/B1: 2.28025	Sterimol/B2: 2.47556	Sterimol/B3: 3.14072
Sterimol/B4: 5.30949	Sterimol/L: 9.73631

Surface and Volume Properties
Accessible surface: 315.29	Positive charged surface: 194.435	Negative charged surface: 120.855	Volume: 136
Hydrophobic surface: 245.77	Hydrophilic surface: 69.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.