MMsINC Database Search


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MMsINC code: MMs00912121

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

o1c2CCCCc2c2cc(O)ccc12

InChI:

InChI=1/C12H12O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,13H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0936 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -3.55707	SlogP: 3.01714	Reactive groups: 0

Topological Properties
Globularity: 0.0409517	Sterimol/B1: 2.8503	Sterimol/B2: 3.00475	Sterimol/B3: 3.46145
Sterimol/B4: 4.44698	Sterimol/L: 11.8835

Surface and Volume Properties
Accessible surface: 386.31	Positive charged surface: 267.429	Negative charged surface: 113.07	Volume: 184.875
Hydrophobic surface: 322.652	Hydrophilic surface: 63.658

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

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Ions/Tautomers related molecules: no related molecules available.