MMsINC Database Search


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MMsINC code: MMs02823886

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O(CCO)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H12O2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3221 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -3.1106	SlogP: 2.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0242441	Sterimol/B1: 2.5613	Sterimol/B2: 2.75643	Sterimol/B3: 3.31188
Sterimol/B4: 6.59233	Sterimol/L: 12.1254

Surface and Volume Properties
Accessible surface: 406.714	Positive charged surface: 251.855	Negative charged surface: 143.788	Volume: 191.625
Hydrophobic surface: 354.229	Hydrophilic surface: 52.485

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

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Ions/Tautomers related molecules: no related molecules available.