MMsINC Database Search


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MMsINC code: MMs03397992

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

Oc1cc(ccc1C(=O)CC)C(C)(C)C

InChI:

InChI=1/C13H18O2/c1-5-11(14)10-7-6-9(8-12(10)15)13(2,3)4/h6-8,15H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4098 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.55655	SlogP: 3.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0685239	Sterimol/B1: 3.3517	Sterimol/B2: 3.61238	Sterimol/B3: 3.62775
Sterimol/B4: 4.76312	Sterimol/L: 13.3599

Surface and Volume Properties
Accessible surface: 432.155	Positive charged surface: 294.272	Negative charged surface: 137.883	Volume: 221.5
Hydrophobic surface: 294.074	Hydrophilic surface: 138.081

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.