MMsINC Database Search


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MMsINC code: MMs02314874

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(=O)C)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8367 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.37279	SlogP: 2.22874	Reactive groups: 0

Topological Properties
Globularity: 0.0545198	Sterimol/B1: 2.4797	Sterimol/B2: 2.50665	Sterimol/B3: 3.20589
Sterimol/B4: 6.02402	Sterimol/L: 11.3447

Surface and Volume Properties
Accessible surface: 369.937	Positive charged surface: 221.461	Negative charged surface: 148.476	Volume: 172
Hydrophobic surface: 333.796	Hydrophilic surface: 36.141

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.