MMsINC Database Search


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MMsINC code: MMs02336199

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O(C)c1ccc(cc1)C=1CCCCC=1

InChI:

InChI=1/C13H16O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h5,7-10H,2-4,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2164 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.49425	SlogP: 3.6526	Reactive groups: 0

Topological Properties
Globularity: 0.0779376	Sterimol/B1: 2.99746	Sterimol/B2: 3.21826	Sterimol/B3: 3.51623
Sterimol/B4: 4.33031	Sterimol/L: 14.1919

Surface and Volume Properties
Accessible surface: 424.814	Positive charged surface: 313.952	Negative charged surface: 110.861	Volume: 206.25
Hydrophobic surface: 404.715	Hydrophilic surface: 20.099

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.