MMsINC Database Search


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MMsINC code: MMs02330329

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)C

InChI:

InChI=1/C12H12O2/c1-7-4-10-9(3)6-12(13)14-11(10)5-8(7)2/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8765 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -4.04924	SlogP: 2.62574	Reactive groups: 0

Topological Properties
Globularity: 0.0267692	Sterimol/B1: 2.36662	Sterimol/B2: 2.51197	Sterimol/B3: 2.51835
Sterimol/B4: 6.39265	Sterimol/L: 11.0608

Surface and Volume Properties
Accessible surface: 388.149	Positive charged surface: 218.268	Negative charged surface: 169.881	Volume: 190.5
Hydrophobic surface: 320.64	Hydrophilic surface: 67.509

Pharmacophoric Properties
Hydrogen bond donors: 0	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.