MMsINC Database Search


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

MMsINC code: MMs00005659

Type: Neutral
Formula: C₈H₈O₂

SMILES:

Oc1cc(ccc1)C(=O)C

InChI:

InChI=1/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.074 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.3352	SlogP: 1.5948	Reactive groups: 0

Topological Properties
Globularity: 0.023398	Sterimol/B1: 2.34608	Sterimol/B2: 2.40123	Sterimol/B3: 3.83133
Sterimol/B4: 4.23053	Sterimol/L: 10.2208

Surface and Volume Properties
Accessible surface: 315.823	Positive charged surface: 176.259	Negative charged surface: 139.563	Volume: 136
Hydrophobic surface: 223.883	Hydrophilic surface: 91.94

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.