MMsINC Database Search


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MMsINC code: MMs00045126

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

o1c(cc(CO)c1C)-c1ccccc1

InChI:

InChI=1/C12H12O2/c1-9-11(8-13)7-12(14-9)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6666 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -3.46312	SlogP: 3.01372	Reactive groups: 0

Topological Properties
Globularity: 0.0127637	Sterimol/B1: 2.376	Sterimol/B2: 2.39072	Sterimol/B3: 2.51212
Sterimol/B4: 6.36816	Sterimol/L: 12.3267

Surface and Volume Properties
Accessible surface: 409.791	Positive charged surface: 246.781	Negative charged surface: 163.01	Volume: 193.5
Hydrophobic surface: 345.973	Hydrophilic surface: 63.818

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.