MMsINC Database Search


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MMsINC code: MMs00007306

Type: Neutral
Formula: C₇H₈O₂

SMILES:

Oc1cc(cc(O)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3272 kcal/mol

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

Topological Properties
Globularity: 0.0449694	Sterimol/B1: 2.02096	Sterimol/B2: 2.48881	Sterimol/B3: 4.15664
Sterimol/B4: 4.15666	Sterimol/L: 8.80315

Surface and Volume Properties
Accessible surface: 303.507	Positive charged surface: 187.318	Negative charged surface: 116.188	Volume: 122.5
Hydrophobic surface: 200.746	Hydrophilic surface: 102.761

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

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Ions/Tautomers related molecules: no related molecules available.