MMsINC Database Search


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MMsINC code: MMs02219045

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1c(cc(cc1C)C(=O)C)C

InChI:

InChI=1/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7987 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.65614	SlogP: 2.21164	Reactive groups: 0

Topological Properties
Globularity: 0.0410913	Sterimol/B1: 2.4131	Sterimol/B2: 2.5341	Sterimol/B3: 2.62739
Sterimol/B4: 6.66401	Sterimol/L: 10.74

Surface and Volume Properties
Accessible surface: 368.33	Positive charged surface: 224.041	Negative charged surface: 144.289	Volume: 169.625
Hydrophobic surface: 290.329	Hydrophilic surface: 78.001

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.