MMsINC Database Search


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

MMsINC code: MMs00002703

Type: Neutral
Formula: C₇H₈O₂

SMILES:

Oc1cc(ccc1O)C

InChI:

InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3764 kcal/mol

Physical Properties
Molecular Weight: 124.139 g/mol	logS: -1.1349	SlogP: 1.40622	Reactive groups: 0

Topological Properties
Globularity: 0.0353352	Sterimol/B1: 2.07089	Sterimol/B2: 2.48525	Sterimol/B3: 3.46737
Sterimol/B4: 4.23347	Sterimol/L: 9.30386

Surface and Volume Properties
Accessible surface: 304.017	Positive charged surface: 185.71	Negative charged surface: 118.307	Volume: 122.5
Hydrophobic surface: 207.07	Hydrophilic surface: 96.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.